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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/DZA3-35829949/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DZA3-35829949/inputs/seq.fa: 1 curr_seq: _AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCAGCACAGAGGUCAGAUGGAUACAUCUGUCAAUUUUUGUGGGUAGGGCGGGUUGGUUUUGACAUCUGACCUCUGCCUAUGCGUGCUACCGUGAA 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((((..((((((((.((((....))))..)))))).))..))...)))))))))))))....))).))))........_ nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 33, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 31, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 30, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 29, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 28, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 27, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 26, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 25, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 24, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 21, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 20, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 19, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 18, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 17, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 14, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 13, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 12, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 11, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 10, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 9, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 7, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 5, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 4, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 1, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_DIST_RNA) chem. 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: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_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: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (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: 1 Temperature: 1.350000 Total energy: 2619.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2619.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530156 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 3003.947 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -649.973780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.973780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.896498 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -174.962 Base-Backbone interact. energy: -2.135 local terms energy: -251.057225 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 22.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -850.598509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.598509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.972355 (E_RNA) where: Base-Base interactions energy: -600.300 where: short stacking energy: -222.454 Base-Backbone interact. energy: -1.424 local terms energy: -271.247737 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 22.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -688.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.126936 (E_RNA) where: Base-Base interactions energy: -449.788 where: short stacking energy: -194.358 Base-Backbone interact. energy: -2.734 local terms energy: -253.605037 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 17.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -579.279479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.333427 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.447 local terms energy: -233.149658 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 49.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -750.594417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.594417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.408903 (E_RNA) where: Base-Base interactions energy: -522.883 where: short stacking energy: -213.243 Base-Backbone interact. energy: -2.121 local terms energy: -241.404636 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 15.814 (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: 2 Temperature: 1.150000 Total energy: -654.734334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.734334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.059327 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -187.846 Base-Backbone interact. energy: 0.904 local terms energy: -235.137349 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 21.325 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -441.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240728 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.070 local terms energy: -208.023038 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 38.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -545.731032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151341 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.868 local terms energy: -229.336107 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 34.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -469.576842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014225 (E_RNA) where: Base-Base interactions energy: -310.629 where: short stacking energy: -131.725 Base-Backbone interact. energy: -1.707 local terms energy: -196.678587 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 39.437 (S_DIST_RNA) chem. 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: -557.540478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.081172 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -165.328 Base-Backbone interact. energy: 0.523 local terms energy: -204.463391 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 29.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -776.224509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.224509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.310814 (E_RNA) where: Base-Base interactions energy: -527.215 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.370 local terms energy: -263.725679 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. 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: -871.343861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.343861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.129316 (E_RNA) where: Base-Base interactions energy: -602.836 where: short stacking energy: -248.368 Base-Backbone interact. energy: 0.655 local terms energy: -290.949161 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 21.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -744.765281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.765281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.726385 (E_RNA) where: Base-Base interactions energy: -505.792 where: short stacking energy: -208.894 Base-Backbone interact. energy: -2.428 local terms energy: -259.506375 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 22.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -857.035219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.035219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.849702 (E_RNA) where: Base-Base interactions energy: -609.314 where: short stacking energy: -247.196 Base-Backbone interact. energy: -1.503 local terms energy: -273.032840 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -65.692 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -609.413245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.758881 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -187.134 Base-Backbone interact. energy: 0.322 local terms energy: -250.879779 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 49.346 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -732.298712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.298712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.734555 (E_RNA) where: Base-Base interactions energy: -494.527 where: short stacking energy: -226.530 Base-Backbone interact. energy: -0.562 local terms energy: -254.645468 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 17.436 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -582.047621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853281 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.525 local terms energy: -191.758516 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -571.956950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224121 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -158.077 Base-Backbone interact. energy: 0.893 local terms energy: -171.459626 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 21.267 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -516.249468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709168 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.240 local terms energy: -204.893641 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 40.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -642.462357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.462357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.212448 (E_RNA) where: Base-Base interactions energy: -462.203 where: short stacking energy: -195.124 Base-Backbone interact. energy: 0.671 local terms energy: -203.680383 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 22.750 (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: 4 Temperature: 0.900000 Total energy: -918.144920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.144920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.733891 (E_RNA) where: Base-Base interactions energy: -643.009 where: short stacking energy: -269.702 Base-Backbone interact. energy: 0.031 local terms energy: -296.755622 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: 21.589 (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: 4 Temperature: 0.950000 Total energy: -755.064945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.064945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.542428 (E_RNA) where: Base-Base interactions energy: -503.007 where: short stacking energy: -206.487 Base-Backbone interact. energy: -1.825 local terms energy: -261.709958 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -907.570270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.570270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.870306 (E_RNA) where: Base-Base interactions energy: -631.059 where: short stacking energy: -256.771 Base-Backbone interact. energy: -3.201 local terms energy: -291.609925 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 18.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -712.756094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.756094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.549892 (E_RNA) where: Base-Base interactions energy: -500.701 where: short stacking energy: -191.812 Base-Backbone interact. energy: -2.456 local terms energy: -225.393004 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 15.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -819.959183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.959183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.741467 (E_RNA) where: Base-Base interactions energy: -578.386 where: short stacking energy: -221.737 Base-Backbone interact. energy: -1.212 local terms energy: -247.142495 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -601.090555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.398550 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -176.810 Base-Backbone interact. energy: -1.196 local terms energy: -232.408643 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 45.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -664.707296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.707296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.891143 (E_RNA) where: Base-Base interactions energy: -461.978 where: short stacking energy: -188.554 Base-Backbone interact. energy: -0.075 local terms energy: -226.837768 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 24.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -565.431969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027799 (E_RNA) where: Base-Base interactions energy: -364.523 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.731 local terms energy: -224.774462 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 24.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -748.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.859227 (E_RNA) where: Base-Base interactions energy: -504.340 where: short stacking energy: -209.517 Base-Backbone interact. energy: -1.714 local terms energy: -252.804974 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 9.902 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -513.773362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833453 (E_RNA) where: Base-Base interactions energy: -355.588 where: short stacking energy: -144.075 Base-Backbone interact. energy: 2.467 local terms energy: -195.712453 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 35.060 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -953.204013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.204013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.987260 (E_RNA) where: Base-Base interactions energy: -655.205 where: short stacking energy: -276.310 Base-Backbone interact. energy: -1.552 local terms energy: -312.230006 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: 15.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -955.867751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.867751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.337834 (E_RNA) where: Base-Base interactions energy: -674.605 where: short stacking energy: -290.628 Base-Backbone interact. energy: -0.949 local terms energy: -296.784146 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -81.492 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -738.859489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.211055 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -221.007 Base-Backbone interact. energy: -0.199 local terms energy: -265.049021 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 25.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -889.605120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.605120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.680301 (E_RNA) where: Base-Base interactions energy: -628.467 where: short stacking energy: -262.693 Base-Backbone interact. energy: -1.390 local terms energy: -268.823060 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -704.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.061382 (E_RNA) where: Base-Base interactions energy: -480.949 where: short stacking energy: -202.268 Base-Backbone interact. energy: -0.677 local terms energy: -241.435667 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 18.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -751.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.870012 (E_RNA) where: Base-Base interactions energy: -524.628 where: short stacking energy: -223.124 Base-Backbone interact. energy: 0.265 local terms energy: -241.507125 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. 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: -582.965198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.890385 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -176.205 Base-Backbone interact. energy: 1.461 local terms energy: -240.230722 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 47.925 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -770.942477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.942477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.527834 (E_RNA) where: Base-Base interactions energy: -544.681 where: short stacking energy: -226.906 Base-Backbone interact. energy: -4.186 local terms energy: -231.660674 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -680.014055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.014055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.832505 (E_RNA) where: Base-Base interactions energy: -483.109 where: short stacking energy: -186.823 Base-Backbone interact. energy: -1.273 local terms energy: -212.451034 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 16.818 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -536.149003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206205 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -145.592 Base-Backbone interact. energy: -2.054 local terms energy: -183.610176 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 25.057 (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: 6 Temperature: 0.900000 Total energy: -963.500849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.500849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.060788 (E_RNA) where: Base-Base interactions energy: -672.507 where: short stacking energy: -283.477 Base-Backbone interact. energy: -1.657 local terms energy: -308.896790 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -969.916178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.916178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.531191 (E_RNA) where: Base-Base interactions energy: -686.262 where: short stacking energy: -290.264 Base-Backbone interact. energy: -0.061 local terms energy: -301.208484 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 17.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -911.259072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.259072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.954794 (E_RNA) where: Base-Base interactions energy: -630.842 where: short stacking energy: -278.273 Base-Backbone interact. energy: 0.558 local terms energy: -296.670319 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: 15.696 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -706.122925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.122925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.046310 (E_RNA) where: Base-Base interactions energy: -484.326 where: short stacking energy: -215.070 Base-Backbone interact. energy: -1.975 local terms energy: -243.744667 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 23.923 (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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -817.560723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.560723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.282563 (E_RNA) where: Base-Base interactions energy: -553.068 where: short stacking energy: -233.703 Base-Backbone interact. energy: -1.211 local terms energy: -275.003239 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -61.106 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -671.323709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.323709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.998758 (E_RNA) where: Base-Base interactions energy: -464.952 where: short stacking energy: -190.629 Base-Backbone interact. energy: -1.843 local terms energy: -225.204225 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -35.888 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -815.509335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.509335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.281848 (E_RNA) where: Base-Base interactions energy: -572.956 where: short stacking energy: -245.083 Base-Backbone interact. energy: -0.456 local terms energy: -255.870159 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 13.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -560.219977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.342398 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -160.336 Base-Backbone interact. energy: -1.456 local terms energy: -219.084048 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 51.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -681.091533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.091533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.800336 (E_RNA) where: Base-Base interactions energy: -462.352 where: short stacking energy: -180.648 Base-Backbone interact. energy: -3.164 local terms energy: -224.284346 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 8.709 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -607.487574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.487574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.137342 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.882 local terms energy: -209.332775 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 20.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -968.204827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.204827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.033200 (E_RNA) where: Base-Base interactions energy: -677.763 where: short stacking energy: -272.691 Base-Backbone interact. energy: -2.677 local terms energy: -302.593566 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -976.738093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.738093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.314504 (E_RNA) where: Base-Base interactions energy: -682.659 where: short stacking energy: -280.488 Base-Backbone interact. energy: -0.378 local terms energy: -311.276901 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: 17.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -950.233821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.233821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.778507 (E_RNA) where: Base-Base interactions energy: -661.244 where: short stacking energy: -292.256 Base-Backbone interact. energy: 0.112 local terms energy: -301.646109 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -76.377 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -849.282725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.282725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.126375 (E_RNA) where: Base-Base interactions energy: -589.821 where: short stacking energy: -258.978 Base-Backbone interact. energy: -1.875 local terms energy: -271.430460 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -696.720328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.720328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.326523 (E_RNA) where: Base-Base interactions energy: -463.181 where: short stacking energy: -196.369 Base-Backbone interact. energy: -0.074 local terms energy: -253.071529 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 19.606 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -880.308638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.717350 (E_RNA) where: Base-Base interactions energy: -596.799 where: short stacking energy: -245.611 Base-Backbone interact. energy: -0.316 local terms energy: -295.601965 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -663.867708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.867708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.218680 (E_RNA) where: Base-Base interactions energy: -465.125 where: short stacking energy: -209.956 Base-Backbone interact. energy: -1.196 local terms energy: -224.897232 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 27.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -717.661873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.661873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.409306 (E_RNA) where: Base-Base interactions energy: -487.948 where: short stacking energy: -219.326 Base-Backbone interact. energy: -0.337 local terms energy: -247.124627 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -550.393379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842158 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -143.443 Base-Backbone interact. energy: 3.749 local terms energy: -193.386271 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 41.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -640.742972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.214587 (E_RNA) where: Base-Base interactions energy: -455.139 where: short stacking energy: -180.728 Base-Backbone interact. energy: 1.517 local terms energy: -201.592154 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1001.668754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.668754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.728015 (E_RNA) where: Base-Base interactions energy: -694.387 where: short stacking energy: -294.603 Base-Backbone interact. energy: -2.332 local terms energy: -320.009250 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: 15.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1010.960823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.960823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.223842 (E_RNA) where: Base-Base interactions energy: -703.909 where: short stacking energy: -294.817 Base-Backbone interact. energy: -0.405 local terms energy: -330.909738 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: 24.263 (S_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: 8 Temperature: 1.000000 Total energy: -960.452225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.452225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.828916 (E_RNA) where: Base-Base interactions energy: -675.377 where: short stacking energy: -289.204 Base-Backbone interact. energy: 0.378 local terms energy: -296.830093 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -858.043206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.043206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.839148 (E_RNA) where: Base-Base interactions energy: -591.054 where: short stacking energy: -261.502 Base-Backbone interact. energy: 0.158 local terms energy: -280.942957 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 13.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -917.753131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.753131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.528518 (E_RNA) where: Base-Base interactions energy: -624.343 where: short stacking energy: -266.021 Base-Backbone interact. energy: 0.442 local terms energy: -302.628089 where: bonds (distance) C4'-P energy: -64.751 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: 8.775 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -704.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.850787 (E_RNA) where: Base-Base interactions energy: -491.939 where: short stacking energy: -198.412 Base-Backbone interact. energy: -1.440 local terms energy: -230.471701 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 19.113 (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: 8 Temperature: 1.200000 Total energy: -821.986475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.986475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.171368 (E_RNA) where: Base-Base interactions energy: -581.511 where: short stacking energy: -245.731 Base-Backbone interact. energy: -2.288 local terms energy: -249.372583 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -61.058 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -671.072902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.072902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.365063 (E_RNA) where: Base-Base interactions energy: -470.220 where: short stacking energy: -183.804 Base-Backbone interact. energy: -0.387 local terms energy: -227.758394 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 27.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -738.567953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.567953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.426292 (E_RNA) where: Base-Base interactions energy: -516.515 where: short stacking energy: -201.898 Base-Backbone interact. energy: -0.956 local terms energy: -234.955077 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -54.131 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -620.384731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.384731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.667789 (E_RNA) where: Base-Base interactions energy: -446.529 where: short stacking energy: -177.726 Base-Backbone interact. energy: 1.967 local terms energy: -206.106029 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 30.283 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1009.848744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.848744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.744257 (E_RNA) where: Base-Base interactions energy: -703.457 where: short stacking energy: -282.741 Base-Backbone interact. energy: -1.538 local terms energy: -318.748894 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -86.626 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1023.717080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.717080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.515477 (E_RNA) where: Base-Base interactions energy: -700.477 where: short stacking energy: -292.939 Base-Backbone interact. energy: -1.926 local terms energy: -338.112706 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -69.804 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -92.727 Dist. restrs. and SS energy: 16.798 (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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -956.222997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.222997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.364773 (E_RNA) where: Base-Base interactions energy: -659.630 where: short stacking energy: -290.260 Base-Backbone interact. energy: -0.812 local terms energy: -306.923199 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -953.493456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.493456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.542409 (E_RNA) where: Base-Base interactions energy: -654.425 where: short stacking energy: -272.381 Base-Backbone interact. energy: 1.053 local terms energy: -305.170212 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 5.049 (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: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -857.577379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.577379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.047941 (E_RNA) where: Base-Base interactions energy: -573.181 where: short stacking energy: -257.238 Base-Backbone interact. energy: -1.621 local terms energy: -293.245880 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -819.817912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.817912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.068119 (E_RNA) where: Base-Base interactions energy: -564.981 where: short stacking energy: -250.770 Base-Backbone interact. energy: -2.781 local terms energy: -267.305980 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 15.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -694.165060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.218311 (E_RNA) where: Base-Base interactions energy: -494.322 where: short stacking energy: -207.138 Base-Backbone interact. energy: 0.793 local terms energy: -217.689422 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -49.526 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -770.778620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.778620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.827673 (E_RNA) where: Base-Base interactions energy: -537.407 where: short stacking energy: -208.704 Base-Backbone interact. energy: 0.286 local terms energy: -248.706539 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -63.931 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: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -696.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.453713 (E_RNA) where: Base-Base interactions energy: -500.471 where: short stacking energy: -204.987 Base-Backbone interact. energy: -0.345 local terms energy: -217.638225 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 21.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -655.881886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.881886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.248970 (E_RNA) where: Base-Base interactions energy: -485.136 where: short stacking energy: -179.010 Base-Backbone interact. energy: 4.398 local terms energy: -201.511263 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -32.806 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1051.144188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.144188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.952985 (E_RNA) where: Base-Base interactions energy: -724.688 where: short stacking energy: -329.706 Base-Backbone interact. energy: -0.590 local terms energy: -345.674486 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -97.595 Dist. restrs. and SS energy: 19.809 (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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1001.108113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.108113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.749392 (E_RNA) where: Base-Base interactions energy: -707.295 where: short stacking energy: -299.347 Base-Backbone interact. energy: -0.576 local terms energy: -308.878547 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -70.022 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -86.804 Dist. restrs. and SS energy: 15.641 (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: 10 Temperature: 1.000000 Total energy: -986.147884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.147884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.011629 (E_RNA) where: Base-Base interactions energy: -695.878 where: short stacking energy: -283.381 Base-Backbone interact. energy: 0.753 local terms energy: -295.886984 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -74.879 Dist. restrs. and SS energy: 4.864 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -930.305143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.305143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.293836 (E_RNA) where: Base-Base interactions energy: -660.727 where: short stacking energy: -272.675 Base-Backbone interact. energy: 3.963 local terms energy: -281.529571 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -868.573127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.573127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.661920 (E_RNA) where: Base-Base interactions energy: -609.137 where: short stacking energy: -260.792 Base-Backbone interact. energy: -1.470 local terms energy: -272.054610 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: 14.089 (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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -831.857918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.857918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.865755 (E_RNA) where: Base-Base interactions energy: -576.997 where: short stacking energy: -254.809 Base-Backbone interact. energy: 1.403 local terms energy: -273.271436 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -68.625 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -798.984284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.984284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.557174 (E_RNA) where: Base-Base interactions energy: -549.478 where: short stacking energy: -220.153 Base-Backbone interact. energy: -4.837 local terms energy: -259.242534 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -60.540 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -656.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.398023 (E_RNA) where: Base-Base interactions energy: -466.587 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.276 local terms energy: -207.534650 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 18.166 (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: 10 Temperature: 1.300000 Total energy: -706.030858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.030858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.126516 (E_RNA) where: Base-Base interactions energy: -505.007 where: short stacking energy: -215.423 Base-Backbone interact. energy: -2.100 local terms energy: -222.019308 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 23.096 (S_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: -651.914288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.146482 (E_RNA) where: Base-Base interactions energy: -471.108 where: short stacking energy: -189.066 Base-Backbone interact. energy: 2.915 local terms energy: -207.953554 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 24.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1047.471156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.471156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.389784 (E_RNA) where: Base-Base interactions energy: -740.472 where: short stacking energy: -325.277 Base-Backbone interact. energy: -2.445 local terms energy: -328.472362 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -96.447 Dist. restrs. and SS energy: 23.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1005.339628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.339628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.369219 (E_RNA) where: Base-Base interactions energy: -704.178 where: short stacking energy: -297.581 Base-Backbone interact. energy: -1.759 local terms energy: -317.432496 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 18.030 (S_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: 11 Temperature: 1.000000 Total energy: -976.839441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.839441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.840104 (E_RNA) where: Base-Base interactions energy: -685.571 where: short stacking energy: -289.071 Base-Backbone interact. energy: -2.366 local terms energy: -295.903088 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -78.473 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -941.883653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.883653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.784113 (E_RNA) where: Base-Base interactions energy: -676.418 where: short stacking energy: -269.774 Base-Backbone interact. energy: 0.207 local terms energy: -273.573150 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 7.900 (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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -851.053237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.053237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.738618 (E_RNA) where: Base-Base interactions energy: -589.836 where: short stacking energy: -259.216 Base-Backbone interact. energy: 0.499 local terms energy: -274.401866 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 12.685 (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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -856.838479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.838479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.357214 (E_RNA) where: Base-Base interactions energy: -605.186 where: short stacking energy: -241.184 Base-Backbone interact. energy: -2.022 local terms energy: -257.149320 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -828.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.460797 (E_RNA) where: Base-Base interactions energy: -575.202 where: short stacking energy: -267.139 Base-Backbone interact. energy: 0.628 local terms energy: -268.886391 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -734.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.858811 (E_RNA) where: Base-Base interactions energy: -528.209 where: short stacking energy: -209.254 Base-Backbone interact. energy: 0.691 local terms energy: -219.340718 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 11.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -617.900798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.900798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.981330 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -175.302 Base-Backbone interact. energy: 1.347 local terms energy: -224.981630 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 23.081 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -723.486503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.486503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.536621 (E_RNA) where: Base-Base interactions energy: -514.301 where: short stacking energy: -211.849 Base-Backbone interact. energy: 0.368 local terms energy: -226.604040 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 17.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1041.990231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.990231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.396603 (E_RNA) where: Base-Base interactions energy: -739.972 where: short stacking energy: -327.869 Base-Backbone interact. energy: -1.150 local terms energy: -322.273982 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -68.249 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -96.635 Dist. restrs. and SS energy: 21.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1006.238001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.238001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.307189 (E_RNA) where: Base-Base interactions energy: -716.318 where: short stacking energy: -321.730 Base-Backbone interact. energy: -1.626 local terms energy: -305.362965 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: 17.069 (S_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: 12 Temperature: 1.000000 Total energy: -974.507934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.507934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.179037 (E_RNA) where: Base-Base interactions energy: -684.387 where: short stacking energy: -284.806 Base-Backbone interact. energy: -0.790 local terms energy: -295.002142 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: 5.671 (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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -936.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.258438 (E_RNA) where: Base-Base interactions energy: -670.082 where: short stacking energy: -276.257 Base-Backbone interact. energy: -2.331 local terms energy: -274.846059 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 11.044 (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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -886.185995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.185995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.542213 (E_RNA) where: Base-Base interactions energy: -634.349 where: short stacking energy: -260.558 Base-Backbone interact. energy: -1.051 local terms energy: -262.141556 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 11.356 (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: 12 Temperature: 1.150000 Total energy: -875.535111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.535111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.601844 (E_RNA) where: Base-Base interactions energy: -600.459 where: short stacking energy: -272.024 Base-Backbone interact. energy: 1.460 local terms energy: -290.602720 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -80.953 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -822.659904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.659904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.607139 (E_RNA) where: Base-Base interactions energy: -562.461 where: short stacking energy: -230.042 Base-Backbone interact. energy: 1.029 local terms energy: -268.175293 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -71.750 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -706.800286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.712560 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -212.322 Base-Backbone interact. energy: 1.084 local terms energy: -196.794548 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 17.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -801.669771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.669771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.108247 (E_RNA) where: Base-Base interactions energy: -571.269 where: short stacking energy: -237.361 Base-Backbone interact. energy: -1.732 local terms energy: -239.107709 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 10.438 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -554.956995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.956995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404833 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -149.597 Base-Backbone interact. energy: 0.142 local terms energy: -214.841713 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 29.448 (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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1062.931020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.931020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.885940 (E_RNA) where: Base-Base interactions energy: -740.075 where: short stacking energy: -335.357 Base-Backbone interact. energy: -0.694 local terms energy: -341.116652 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -98.334 Dist. restrs. and SS energy: 18.955 (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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1000.466016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.466016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.213359 (E_RNA) where: Base-Base interactions energy: -701.187 where: short stacking energy: -302.352 Base-Backbone interact. energy: 0.340 local terms energy: -319.365965 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -89.731 Dist. restrs. and SS energy: 19.747 (S_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: 13 Temperature: 1.000000 Total energy: -970.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.351583 (E_RNA) where: Base-Base interactions energy: -690.230 where: short stacking energy: -280.190 Base-Backbone interact. energy: 0.883 local terms energy: -291.004409 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -936.814832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.814832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.395726 (E_RNA) where: Base-Base interactions energy: -635.594 where: short stacking energy: -280.903 Base-Backbone interact. energy: -0.404 local terms energy: -309.397719 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -83.016 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -869.616380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.616380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.923631 (E_RNA) where: Base-Base interactions energy: -613.931 where: short stacking energy: -251.713 Base-Backbone interact. energy: -0.731 local terms energy: -263.261144 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -69.040 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -899.395973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.395973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.992678 (E_RNA) where: Base-Base interactions energy: -637.542 where: short stacking energy: -256.634 Base-Backbone interact. energy: -1.202 local terms energy: -268.249218 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -808.531591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.010138 (E_RNA) where: Base-Base interactions energy: -559.656 where: short stacking energy: -253.556 Base-Backbone interact. energy: -2.016 local terms energy: -262.337924 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 15.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -813.345517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.345517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.332993 (E_RNA) where: Base-Base interactions energy: -568.834 where: short stacking energy: -217.141 Base-Backbone interact. energy: 1.928 local terms energy: -250.427758 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -733.573385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.573385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.546186 (E_RNA) where: Base-Base interactions energy: -501.181 where: short stacking energy: -212.326 Base-Backbone interact. energy: 1.120 local terms energy: -252.485927 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: 18.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -521.550537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.550537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409962 (E_RNA) where: Base-Base interactions energy: -340.289 where: short stacking energy: -138.048 Base-Backbone interact. energy: -1.889 local terms energy: -219.231917 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 39.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1073.968895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.968895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.270429 (E_RNA) where: Base-Base interactions energy: -759.234 where: short stacking energy: -322.755 Base-Backbone interact. energy: -1.484 local terms energy: -332.552364 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -103.990 Dist. restrs. and SS energy: 19.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1003.573488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.573488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.142987 (E_RNA) where: Base-Base interactions energy: -693.870 where: short stacking energy: -281.029 Base-Backbone interact. energy: -1.813 local terms energy: -329.459159 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -90.845 Dist. restrs. and SS energy: 21.569 (S_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: -1013.182665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.178850 (E_RNA) where: Base-Base interactions energy: -727.438 where: short stacking energy: -288.295 Base-Backbone interact. energy: 0.154 local terms energy: -289.894572 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -913.896425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.896425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.550585 (E_RNA) where: Base-Base interactions energy: -633.716 where: short stacking energy: -270.395 Base-Backbone interact. energy: -1.802 local terms energy: -286.032330 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -73.388 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -901.106404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.106404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.948062 (E_RNA) where: Base-Base interactions energy: -626.831 where: short stacking energy: -271.580 Base-Backbone interact. energy: 1.545 local terms energy: -283.662032 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -882.048334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.048334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.975282 (E_RNA) where: Base-Base interactions energy: -622.618 where: short stacking energy: -255.812 Base-Backbone interact. energy: 5.236 local terms energy: -272.594183 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -69.073 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -827.561835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.561835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.696357 (E_RNA) where: Base-Base interactions energy: -586.618 where: short stacking energy: -237.192 Base-Backbone interact. energy: -2.116 local terms energy: -254.962423 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -73.184 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -837.857924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.857924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.505479 (E_RNA) where: Base-Base interactions energy: -600.421 where: short stacking energy: -231.819 Base-Backbone interact. energy: -1.427 local terms energy: -241.657380 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -723.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.510784 (E_RNA) where: Base-Base interactions energy: -491.974 where: short stacking energy: -207.055 Base-Backbone interact. energy: -1.150 local terms energy: -246.386693 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -549.125799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647601 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -155.068 Base-Backbone interact. energy: 0.678 local terms energy: -201.489085 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 38.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1068.928446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.928446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.937367 (E_RNA) where: Base-Base interactions energy: -753.164 where: short stacking energy: -335.650 Base-Backbone interact. energy: -1.120 local terms energy: -335.653620 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: 21.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1033.852503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.852503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.824695 (E_RNA) where: Base-Base interactions energy: -712.427 where: short stacking energy: -320.497 Base-Backbone interact. energy: -0.537 local terms energy: -341.860399 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -102.222 Dist. restrs. and SS energy: 20.972 (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: 15 Temperature: 1.000000 Total energy: -1018.546438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.546438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.704065 (E_RNA) where: Base-Base interactions energy: -721.968 where: short stacking energy: -290.617 Base-Backbone interact. energy: -1.653 local terms energy: -301.082604 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -77.285 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -906.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.817618 (E_RNA) where: Base-Base interactions energy: -635.467 where: short stacking energy: -267.139 Base-Backbone interact. energy: -0.491 local terms energy: -283.859270 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -75.837 Dist. restrs. and SS energy: 13.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -894.873153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.873153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.863478 (E_RNA) where: Base-Base interactions energy: -600.857 where: short stacking energy: -252.631 Base-Backbone interact. energy: -0.552 local terms energy: -304.454833 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: 10.990 (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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -854.800097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.800097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.096429 (E_RNA) where: Base-Base interactions energy: -596.252 where: short stacking energy: -245.613 Base-Backbone interact. energy: -2.635 local terms energy: -263.209160 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -840.754941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.754941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.419199 (E_RNA) where: Base-Base interactions energy: -579.326 where: short stacking energy: -251.719 Base-Backbone interact. energy: -1.307 local terms energy: -281.786411 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: 21.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -861.717709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.717709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.777988 (E_RNA) where: Base-Base interactions energy: -615.620 where: short stacking energy: -223.214 Base-Backbone interact. energy: 1.534 local terms energy: -253.691790 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: 6.060 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -735.949945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.949945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.857305 (E_RNA) where: Base-Base interactions energy: -506.542 where: short stacking energy: -189.000 Base-Backbone interact. energy: -0.368 local terms energy: -243.947800 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 14.907 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -521.545728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762003 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -134.808 Base-Backbone interact. energy: -1.337 local terms energy: -201.627031 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 34.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1064.866200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.866200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.036044 (E_RNA) where: Base-Base interactions energy: -744.125 where: short stacking energy: -315.955 Base-Backbone interact. energy: -1.737 local terms energy: -341.173267 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -98.729 Dist. restrs. and SS energy: 22.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1037.238843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.238843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.821633 (E_RNA) where: Base-Base interactions energy: -714.887 where: short stacking energy: -327.561 Base-Backbone interact. energy: -0.594 local terms energy: -343.340900 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -98.903 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1036.303417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.303417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.854440 (E_RNA) where: Base-Base interactions energy: -735.177 where: short stacking energy: -293.213 Base-Backbone interact. energy: -1.595 local terms energy: -309.082144 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -84.896 Dist. restrs. and SS energy: 9.551 (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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -936.668805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.668805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.361308 (E_RNA) where: Base-Base interactions energy: -654.977 where: short stacking energy: -287.857 Base-Backbone interact. energy: 1.417 local terms energy: -294.801683 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -916.146013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.146013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.659594 (E_RNA) where: Base-Base interactions energy: -632.368 where: short stacking energy: -267.120 Base-Backbone interact. energy: -0.406 local terms energy: -293.886469 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -868.374171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.374171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.179369 (E_RNA) where: Base-Base interactions energy: -606.583 where: short stacking energy: -259.240 Base-Backbone interact. energy: -0.288 local terms energy: -274.308192 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: 12.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -865.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.514114 (E_RNA) where: Base-Base interactions energy: -616.699 where: short stacking energy: -241.165 Base-Backbone interact. energy: -1.974 local terms energy: -254.840996 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 8.322 (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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -801.221377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.221377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.243201 (E_RNA) where: Base-Base interactions energy: -558.409 where: short stacking energy: -242.111 Base-Backbone interact. energy: -2.192 local terms energy: -256.642436 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 16.022 (S_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: 16 Temperature: 1.300000 Total energy: -797.572330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.572330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.141314 (E_RNA) where: Base-Base interactions energy: -572.088 where: short stacking energy: -245.687 Base-Backbone interact. energy: -1.576 local terms energy: -237.477087 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -550.165927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793409 (E_RNA) where: Base-Base interactions energy: -366.312 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.122 local terms energy: -217.360003 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 33.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1057.562746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.562746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.475556 (E_RNA) where: Base-Base interactions energy: -735.625 where: short stacking energy: -300.131 Base-Backbone interact. energy: -1.733 local terms energy: -340.118195 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -98.356 Dist. restrs. and SS energy: 19.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1044.990136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.510446 (E_RNA) where: Base-Base interactions energy: -732.709 where: short stacking energy: -327.207 Base-Backbone interact. energy: 0.740 local terms energy: -333.541706 where: bonds (distance) C4'-P energy: -62.488 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -97.702 Dist. restrs. and SS energy: 20.520 (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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1035.887773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.887773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.742897 (E_RNA) where: Base-Base interactions energy: -737.277 where: short stacking energy: -293.115 Base-Backbone interact. energy: 0.515 local terms energy: -304.980147 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -77.019 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -929.452857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.452857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.108103 (E_RNA) where: Base-Base interactions energy: -663.926 where: short stacking energy: -285.694 Base-Backbone interact. energy: 0.970 local terms energy: -276.151573 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 9.655 (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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -896.798001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.798001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.852762 (E_RNA) where: Base-Base interactions energy: -633.226 where: short stacking energy: -264.466 Base-Backbone interact. energy: -0.307 local terms energy: -275.319752 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 12.055 (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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -910.225935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.225935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.641471 (E_RNA) where: Base-Base interactions energy: -639.485 where: short stacking energy: -246.569 Base-Backbone interact. energy: -1.978 local terms energy: -277.179236 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -861.764323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.764323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.989901 (E_RNA) where: Base-Base interactions energy: -591.000 where: short stacking energy: -237.059 Base-Backbone interact. energy: -0.648 local terms energy: -275.342052 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: 5.226 (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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -853.494557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.494557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.943633 (E_RNA) where: Base-Base interactions energy: -604.486 where: short stacking energy: -252.240 Base-Backbone interact. energy: -0.004 local terms energy: -260.454022 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 11.449 (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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -771.242669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.242669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.501257 (E_RNA) where: Base-Base interactions energy: -538.741 where: short stacking energy: -231.229 Base-Backbone interact. energy: -2.660 local terms energy: -241.099759 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -538.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.551568 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -156.578 Base-Backbone interact. energy: 8.254 local terms energy: -194.634796 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 30.210 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1060.962339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.962339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.915506 (E_RNA) where: Base-Base interactions energy: -735.645 where: short stacking energy: -327.571 Base-Backbone interact. energy: -0.353 local terms energy: -347.916987 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -95.841 Dist. restrs. and SS energy: 22.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1037.456946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.456946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.184700 (E_RNA) where: Base-Base interactions energy: -733.955 where: short stacking energy: -312.907 Base-Backbone interact. energy: -0.643 local terms energy: -322.586621 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -93.381 Dist. restrs. and SS energy: 19.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1032.837405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.837405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.008741 (E_RNA) where: Base-Base interactions energy: -728.930 where: short stacking energy: -288.388 Base-Backbone interact. energy: -3.272 local terms energy: -304.805971 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: 4.171 (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: 18 Temperature: 1.050000 Total energy: -957.081279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.081279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.832846 (E_RNA) where: Base-Base interactions energy: -656.208 where: short stacking energy: -278.537 Base-Backbone interact. energy: 1.168 local terms energy: -311.792397 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -924.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.730043 (E_RNA) where: Base-Base interactions energy: -635.229 where: short stacking energy: -260.990 Base-Backbone interact. energy: -2.253 local terms energy: -299.248642 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -84.499 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -968.199914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.199914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.563494 (E_RNA) where: Base-Base interactions energy: -689.114 where: short stacking energy: -281.743 Base-Backbone interact. energy: -1.221 local terms energy: -281.228897 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -867.124831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.124831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.697961 (E_RNA) where: Base-Base interactions energy: -605.802 where: short stacking energy: -263.996 Base-Backbone interact. energy: -2.371 local terms energy: -269.525441 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -827.471410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.471410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.725563 (E_RNA) where: Base-Base interactions energy: -579.430 where: short stacking energy: -243.248 Base-Backbone interact. energy: -0.705 local terms energy: -259.590747 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -66.075 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: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -808.206297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.206297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.730691 (E_RNA) where: Base-Base interactions energy: -559.464 where: short stacking energy: -221.878 Base-Backbone interact. energy: -0.654 local terms energy: -262.613102 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 14.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -599.183693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.594783 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -167.965 Base-Backbone interact. energy: 0.768 local terms energy: -217.154058 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 33.411 (S_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: 19 Temperature: 0.900000 Total energy: -1080.620205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.620205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.694297 (E_RNA) where: Base-Base interactions energy: -758.320 where: short stacking energy: -322.732 Base-Backbone interact. energy: -1.206 local terms energy: -345.168349 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -92.259 Dist. restrs. and SS energy: 24.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1062.595581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.595581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.518606 (E_RNA) where: Base-Base interactions energy: -756.749 where: short stacking energy: -314.328 Base-Backbone interact. energy: -0.354 local terms energy: -325.415696 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: 19.923 (S_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: 19 Temperature: 1.000000 Total energy: -1033.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.342245 (E_RNA) where: Base-Base interactions energy: -731.560 where: short stacking energy: -311.109 Base-Backbone interact. energy: -1.933 local terms energy: -303.849224 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -88.306 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -935.147250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.147250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.631300 (E_RNA) where: Base-Base interactions energy: -640.073 where: short stacking energy: -283.761 Base-Backbone interact. energy: -3.022 local terms energy: -300.535632 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -945.213074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.213074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.389812 (E_RNA) where: Base-Base interactions energy: -659.479 where: short stacking energy: -288.969 Base-Backbone interact. energy: 0.174 local terms energy: -293.084627 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -79.269 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: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -966.013706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.013706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.690693 (E_RNA) where: Base-Base interactions energy: -672.823 where: short stacking energy: -292.240 Base-Backbone interact. energy: 0.032 local terms energy: -297.899737 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -80.399 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -887.585836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.585836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.183282 (E_RNA) where: Base-Base interactions energy: -634.139 where: short stacking energy: -256.371 Base-Backbone interact. energy: -0.538 local terms energy: -258.505938 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -70.677 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -837.348463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.348463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.563837 (E_RNA) where: Base-Base interactions energy: -573.193 where: short stacking energy: -241.342 Base-Backbone interact. energy: -2.099 local terms energy: -270.271211 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -77.633 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -782.368235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.368235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.763463 (E_RNA) where: Base-Base interactions energy: -534.741 where: short stacking energy: -212.261 Base-Backbone interact. energy: -0.881 local terms energy: -258.141605 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -628.794611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.794611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.246376 (E_RNA) where: Base-Base interactions energy: -459.235 where: short stacking energy: -193.480 Base-Backbone interact. energy: 0.282 local terms energy: -188.292951 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 18.452 (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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1071.848486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.848486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.828755 (E_RNA) where: Base-Base interactions energy: -753.253 where: short stacking energy: -314.533 Base-Backbone interact. energy: 0.148 local terms energy: -337.723417 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -93.900 Dist. restrs. and SS energy: 18.980 (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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1047.296060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.296060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.947752 (E_RNA) where: Base-Base interactions energy: -725.451 where: short stacking energy: -314.375 Base-Backbone interact. energy: 3.242 local terms energy: -343.738877 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -96.886 Dist. restrs. and SS energy: 18.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1054.939681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.939681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.559095 (E_RNA) where: Base-Base interactions energy: -744.802 where: short stacking energy: -311.245 Base-Backbone interact. energy: 0.062 local terms energy: -311.818844 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -976.050733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.050733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.432623 (E_RNA) where: Base-Base interactions energy: -682.711 where: short stacking energy: -289.273 Base-Backbone interact. energy: -1.017 local terms energy: -296.705573 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -986.409526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.409526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.139173 (E_RNA) where: Base-Base interactions energy: -699.150 where: short stacking energy: -293.495 Base-Backbone interact. energy: -0.426 local terms energy: -294.562687 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -918.936652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.070239 (E_RNA) where: Base-Base interactions energy: -630.468 where: short stacking energy: -270.119 Base-Backbone interact. energy: -2.410 local terms energy: -294.191688 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -86.682 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -882.853551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.853551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.413727 (E_RNA) where: Base-Base interactions energy: -636.840 where: short stacking energy: -269.049 Base-Backbone interact. energy: 2.023 local terms energy: -255.595823 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -60.112 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -834.347153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.347153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.621772 (E_RNA) where: Base-Base interactions energy: -586.521 where: short stacking energy: -257.053 Base-Backbone interact. energy: -1.829 local terms energy: -254.271661 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 8.275 (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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -811.354844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.354844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.017653 (E_RNA) where: Base-Base interactions energy: -545.050 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.127 local terms energy: -277.841217 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -63.377 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -681.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.920475 (E_RNA) where: Base-Base interactions energy: -464.376 where: short stacking energy: -208.625 Base-Backbone interact. energy: -3.477 local terms energy: -229.067759 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 15.417 (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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1089.876527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.709647 (E_RNA) where: Base-Base interactions energy: -777.302 where: short stacking energy: -328.679 Base-Backbone interact. energy: -0.996 local terms energy: -329.411712 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 17.833 (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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1073.495555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.495555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.643455 (E_RNA) where: Base-Base interactions energy: -768.580 where: short stacking energy: -320.352 Base-Backbone interact. energy: -0.130 local terms energy: -306.933475 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -89.234 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1017.303610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.303610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.101653 (E_RNA) where: Base-Base interactions energy: -718.204 where: short stacking energy: -317.057 Base-Backbone interact. energy: -1.320 local terms energy: -319.577947 where: bonds (distance) C4'-P energy: -59.418 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -94.990 Dist. restrs. and SS energy: 21.798 (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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1009.267836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.267836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.839314 (E_RNA) where: Base-Base interactions energy: -712.659 where: short stacking energy: -303.481 Base-Backbone interact. energy: -1.989 local terms energy: -300.190947 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -935.594725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.594725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.195509 (E_RNA) where: Base-Base interactions energy: -654.001 where: short stacking energy: -288.314 Base-Backbone interact. energy: 0.578 local terms energy: -292.772725 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -84.156 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -902.198488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.198488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.311490 (E_RNA) where: Base-Base interactions energy: -634.164 where: short stacking energy: -268.054 Base-Backbone interact. energy: -0.836 local terms energy: -275.311377 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: 8.113 (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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -870.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.123061 (E_RNA) where: Base-Base interactions energy: -612.873 where: short stacking energy: -249.030 Base-Backbone interact. energy: 1.805 local terms energy: -264.055527 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -851.078229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.078229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.005292 (E_RNA) where: Base-Base interactions energy: -603.032 where: short stacking energy: -243.465 Base-Backbone interact. energy: -1.635 local terms energy: -254.338459 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -64.833 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -817.549297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.065272 (E_RNA) where: Base-Base interactions energy: -597.660 where: short stacking energy: -245.860 Base-Backbone interact. energy: 1.588 local terms energy: -237.993434 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 16.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -731.068925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.068925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.001744 (E_RNA) where: Base-Base interactions energy: -537.844 where: short stacking energy: -212.100 Base-Backbone interact. energy: 2.719 local terms energy: -213.876334 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 17.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1066.940331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.940331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.325766 (E_RNA) where: Base-Base interactions energy: -754.789 where: short stacking energy: -312.885 Base-Backbone interact. energy: 0.186 local terms energy: -333.722085 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: 21.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1059.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.198908 (E_RNA) where: Base-Base interactions energy: -751.439 where: short stacking energy: -313.866 Base-Backbone interact. energy: -0.237 local terms energy: -310.522520 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -88.102 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1039.255358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.255358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.071710 (E_RNA) where: Base-Base interactions energy: -703.829 where: short stacking energy: -301.373 Base-Backbone interact. energy: -1.465 local terms energy: -339.777517 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -71.349 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -94.087 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. 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: -993.693848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.693848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.143136 (E_RNA) where: Base-Base interactions energy: -688.945 where: short stacking energy: -312.842 Base-Backbone interact. energy: -0.495 local terms energy: -324.702873 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -97.370 Dist. restrs. and SS energy: 20.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -934.721266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.721266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.027070 (E_RNA) where: Base-Base interactions energy: -657.876 where: short stacking energy: -283.186 Base-Backbone interact. energy: -1.221 local terms energy: -281.929629 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -914.476220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.476220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.749936 (E_RNA) where: Base-Base interactions energy: -623.437 where: short stacking energy: -278.024 Base-Backbone interact. energy: -1.352 local terms energy: -299.960563 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -863.821311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.821311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.171770 (E_RNA) where: Base-Base interactions energy: -605.247 where: short stacking energy: -236.169 Base-Backbone interact. energy: -1.861 local terms energy: -262.063122 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -64.994 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -826.572748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.572748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.552857 (E_RNA) where: Base-Base interactions energy: -586.616 where: short stacking energy: -251.537 Base-Backbone interact. energy: -0.631 local terms energy: -258.305428 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: 18.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -803.294271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.294271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.994059 (E_RNA) where: Base-Base interactions energy: -573.308 where: short stacking energy: -234.396 Base-Backbone interact. energy: 0.073 local terms energy: -240.759312 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -676.362472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.362472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.038125 (E_RNA) where: Base-Base interactions energy: -472.064 where: short stacking energy: -197.715 Base-Backbone interact. energy: 6.633 local terms energy: -231.607738 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 20.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1098.538766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.538766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.536653 (E_RNA) where: Base-Base interactions energy: -764.820 where: short stacking energy: -322.339 Base-Backbone interact. energy: -1.578 local terms energy: -352.138811 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -99.643 Dist. restrs. and SS energy: 19.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1053.710029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.710029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.297199 (E_RNA) where: Base-Base interactions energy: -741.198 where: short stacking energy: -304.420 Base-Backbone interact. energy: -0.771 local terms energy: -320.328374 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -86.918 Dist. restrs. and SS energy: 8.587 (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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1028.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.198713 (E_RNA) where: Base-Base interactions energy: -724.405 where: short stacking energy: -294.101 Base-Backbone interact. energy: -2.033 local terms energy: -309.760650 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -90.293 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -986.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.371069 (E_RNA) where: Base-Base interactions energy: -697.122 where: short stacking energy: -313.676 Base-Backbone interact. energy: -1.016 local terms energy: -308.233174 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -89.532 Dist. restrs. and SS energy: 19.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -935.953251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.953251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.236228 (E_RNA) where: Base-Base interactions energy: -656.899 where: short stacking energy: -278.443 Base-Backbone interact. energy: -1.946 local terms energy: -282.391204 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: 5.283 (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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -906.809874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.809874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.674445 (E_RNA) where: Base-Base interactions energy: -636.354 where: short stacking energy: -273.553 Base-Backbone interact. energy: 0.266 local terms energy: -282.585646 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -80.199 Dist. restrs. and SS energy: 11.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -848.240847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.240847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.727949 (E_RNA) where: Base-Base interactions energy: -583.130 where: short stacking energy: -245.493 Base-Backbone interact. energy: 7.188 local terms energy: -281.786136 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -870.410855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.410855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.601413 (E_RNA) where: Base-Base interactions energy: -604.976 where: short stacking energy: -257.704 Base-Backbone interact. energy: -1.212 local terms energy: -279.413304 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 15.191 (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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -814.305925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.305925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.311961 (E_RNA) where: Base-Base interactions energy: -559.780 where: short stacking energy: -233.203 Base-Backbone interact. energy: -2.138 local terms energy: -265.394236 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -710.915024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.915024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.456072 (E_RNA) where: Base-Base interactions energy: -524.125 where: short stacking energy: -212.899 Base-Backbone interact. energy: 0.207 local terms energy: -211.538635 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 24.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1082.154627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.154627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.686036 (E_RNA) where: Base-Base interactions energy: -777.431 where: short stacking energy: -325.084 Base-Backbone interact. energy: -1.524 local terms energy: -324.730811 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -94.336 Dist. restrs. and SS energy: 21.531 (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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1058.943299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.943299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.921297 (E_RNA) where: Base-Base interactions energy: -751.595 where: short stacking energy: -316.169 Base-Backbone interact. energy: -0.144 local terms energy: -309.182613 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -68.922 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -93.511 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1018.087513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.087513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.201138 (E_RNA) where: Base-Base interactions energy: -722.484 where: short stacking energy: -316.499 Base-Backbone interact. energy: -2.195 local terms energy: -314.522856 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -87.669 Dist. restrs. and SS energy: 21.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -999.974427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.974427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.447337 (E_RNA) where: Base-Base interactions energy: -704.622 where: short stacking energy: -289.891 Base-Backbone interact. energy: -3.039 local terms energy: -297.787084 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -82.310 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -936.262462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.262462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.226132 (E_RNA) where: Base-Base interactions energy: -645.450 where: short stacking energy: -295.583 Base-Backbone interact. energy: -0.562 local terms energy: -300.214233 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -82.967 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -965.301238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.301238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.539501 (E_RNA) where: Base-Base interactions energy: -674.547 where: short stacking energy: -292.941 Base-Backbone interact. energy: 0.502 local terms energy: -298.494637 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -85.164 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -868.591472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.591472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.630707 (E_RNA) where: Base-Base interactions energy: -614.337 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.874 local terms energy: -264.419541 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -65.882 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -838.192848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.192848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.083043 (E_RNA) where: Base-Base interactions energy: -609.261 where: short stacking energy: -242.024 Base-Backbone interact. energy: 3.909 local terms energy: -243.730281 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -791.789130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.789130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.297482 (E_RNA) where: Base-Base interactions energy: -550.744 where: short stacking energy: -228.259 Base-Backbone interact. energy: -1.415 local terms energy: -253.138488 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 13.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -709.303711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.303711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.010500 (E_RNA) where: Base-Base interactions energy: -501.870 where: short stacking energy: -205.853 Base-Backbone interact. energy: 1.945 local terms energy: -231.085134 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 21.707 (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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1059.942109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.942109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.003111 (E_RNA) where: Base-Base interactions energy: -745.464 where: short stacking energy: -308.542 Base-Backbone interact. energy: -1.031 local terms energy: -332.508817 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -90.572 Dist. restrs. and SS energy: 19.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1059.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.635259 (E_RNA) where: Base-Base interactions energy: -739.883 where: short stacking energy: -331.168 Base-Backbone interact. energy: -0.929 local terms energy: -325.823685 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -74.617 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -93.303 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1004.566125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.566125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.274629 (E_RNA) where: Base-Base interactions energy: -720.667 where: short stacking energy: -307.544 Base-Backbone interact. energy: 0.916 local terms energy: -305.523120 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -84.652 Dist. restrs. and SS energy: 20.709 (S_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: 25 Temperature: 1.050000 Total energy: -1009.047475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.047475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.238614 (E_RNA) where: Base-Base interactions energy: -709.470 where: short stacking energy: -297.617 Base-Backbone interact. energy: -2.009 local terms energy: -303.760039 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -87.469 Dist. restrs. and SS energy: 6.191 (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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -935.113411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.113411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.471290 (E_RNA) where: Base-Base interactions energy: -653.944 where: short stacking energy: -280.814 Base-Backbone interact. energy: -0.801 local terms energy: -287.726465 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -80.337 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -959.772215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.772215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.473552 (E_RNA) where: Base-Base interactions energy: -679.800 where: short stacking energy: -300.735 Base-Backbone interact. energy: -1.831 local terms energy: -286.843036 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -861.130270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.130270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.291752 (E_RNA) where: Base-Base interactions energy: -624.624 where: short stacking energy: -270.454 Base-Backbone interact. energy: -1.800 local terms energy: -245.867680 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -72.746 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -845.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.044429 (E_RNA) where: Base-Base interactions energy: -596.754 where: short stacking energy: -237.947 Base-Backbone interact. energy: -0.958 local terms energy: -261.332364 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -839.498314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.498314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.777489 (E_RNA) where: Base-Base interactions energy: -609.410 where: short stacking energy: -247.461 Base-Backbone interact. energy: 7.187 local terms energy: -246.554200 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -74.244 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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -744.965254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.965254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.039545 (E_RNA) where: Base-Base interactions energy: -525.260 where: short stacking energy: -208.375 Base-Backbone interact. energy: -1.389 local terms energy: -234.390865 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1087.834882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.834882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.456701 (E_RNA) where: Base-Base interactions energy: -757.099 where: short stacking energy: -327.759 Base-Backbone interact. energy: -1.640 local terms energy: -334.718109 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -93.657 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1041.418798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.418798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.950862 (E_RNA) where: Base-Base interactions energy: -730.834 where: short stacking energy: -322.009 Base-Backbone interact. energy: 0.339 local terms energy: -331.455579 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 20.532 (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: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1027.638900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.638900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.116382 (E_RNA) where: Base-Base interactions energy: -718.232 where: short stacking energy: -290.436 Base-Backbone interact. energy: -0.998 local terms energy: -310.886913 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: 2.477 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -982.192111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.192111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.379029 (E_RNA) where: Base-Base interactions energy: -683.222 where: short stacking energy: -308.025 Base-Backbone interact. energy: -1.598 local terms energy: -315.558447 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 18.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -978.866842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.866842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.729582 (E_RNA) where: Base-Base interactions energy: -674.844 where: short stacking energy: -286.521 Base-Backbone interact. energy: -0.216 local terms energy: -308.668929 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -915.832060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.679241 (E_RNA) where: Base-Base interactions energy: -648.232 where: short stacking energy: -274.948 Base-Backbone interact. energy: 3.872 local terms energy: -283.318433 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -83.840 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -890.723433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.723433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.597215 (E_RNA) where: Base-Base interactions energy: -625.597 where: short stacking energy: -266.338 Base-Backbone interact. energy: -0.866 local terms energy: -273.134507 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 8.874 (S_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: 26 Temperature: 1.250000 Total energy: -822.604299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.604299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.754641 (E_RNA) where: Base-Base interactions energy: -581.140 where: short stacking energy: -247.493 Base-Backbone interact. energy: -1.498 local terms energy: -252.116389 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -60.874 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -794.255490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.255490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.469884 (E_RNA) where: Base-Base interactions energy: -550.153 where: short stacking energy: -230.855 Base-Backbone interact. energy: -1.403 local terms energy: -255.914033 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 13.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -737.004872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.004872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.497283 (E_RNA) where: Base-Base interactions energy: -524.151 where: short stacking energy: -218.404 Base-Backbone interact. energy: -0.852 local terms energy: -225.494929 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -48.499 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1088.224237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.224237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.905937 (E_RNA) where: Base-Base interactions energy: -753.855 where: short stacking energy: -315.776 Base-Backbone interact. energy: -0.110 local terms energy: -337.940369 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1042.060475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.060475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.881733 (E_RNA) where: Base-Base interactions energy: -725.093 where: short stacking energy: -306.934 Base-Backbone interact. energy: -1.092 local terms energy: -339.696298 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 23.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1044.190753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.190753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.324939 (E_RNA) where: Base-Base interactions energy: -747.154 where: short stacking energy: -311.974 Base-Backbone interact. energy: 0.258 local terms energy: -299.429274 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -87.452 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -999.303861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.303861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.813735 (E_RNA) where: Base-Base interactions energy: -701.004 where: short stacking energy: -309.046 Base-Backbone interact. energy: -0.496 local terms energy: -317.313442 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -92.840 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -965.830497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.830497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.466067 (E_RNA) where: Base-Base interactions energy: -656.022 where: short stacking energy: -283.339 Base-Backbone interact. energy: -0.897 local terms energy: -313.547716 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -71.949 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -77.015 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -918.170732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.170732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.298728 (E_RNA) where: Base-Base interactions energy: -638.340 where: short stacking energy: -260.849 Base-Backbone interact. energy: -0.161 local terms energy: -289.797852 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -853.790732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.790732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.997897 (E_RNA) where: Base-Base interactions energy: -591.508 where: short stacking energy: -254.373 Base-Backbone interact. energy: -0.116 local terms energy: -276.373885 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -71.179 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -830.545652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.545652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.337243 (E_RNA) where: Base-Base interactions energy: -569.535 where: short stacking energy: -243.560 Base-Backbone interact. energy: 0.848 local terms energy: -270.650460 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -789.124056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.124056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.574027 (E_RNA) where: Base-Base interactions energy: -554.835 where: short stacking energy: -246.248 Base-Backbone interact. energy: -1.561 local terms energy: -249.178291 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 16.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -778.228485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.228485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.835189 (E_RNA) where: Base-Base interactions energy: -554.365 where: short stacking energy: -227.529 Base-Backbone interact. energy: -2.835 local terms energy: -229.635115 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -64.909 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1093.462128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.462128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.472219 (E_RNA) where: Base-Base interactions energy: -767.237 where: short stacking energy: -333.891 Base-Backbone interact. energy: -1.179 local terms energy: -327.055703 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -94.656 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1037.662129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.662129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.019286 (E_RNA) where: Base-Base interactions energy: -717.387 where: short stacking energy: -301.296 Base-Backbone interact. energy: -1.508 local terms energy: -340.124752 where: bonds (distance) C4'-P energy: -65.479 bonds (distance) P-C4' energy: -68.650 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -90.659 Dist. restrs. and SS energy: 21.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1041.672226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.383984 (E_RNA) where: Base-Base interactions energy: -724.850 where: short stacking energy: -302.749 Base-Backbone interact. energy: -1.124 local terms energy: -320.409177 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -87.434 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -994.842876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.842876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.531342 (E_RNA) where: Base-Base interactions energy: -692.435 where: short stacking energy: -309.475 Base-Backbone interact. energy: -1.089 local terms energy: -323.007936 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: 21.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -936.126990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.126990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.048767 (E_RNA) where: Base-Base interactions energy: -669.991 where: short stacking energy: -279.487 Base-Backbone interact. energy: -1.432 local terms energy: -276.625926 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -945.175120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.175120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.410726 (E_RNA) where: Base-Base interactions energy: -656.220 where: short stacking energy: -271.015 Base-Backbone interact. energy: -0.335 local terms energy: -291.856187 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 3.236 (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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -867.653504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.653504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.988544 (E_RNA) where: Base-Base interactions energy: -606.436 where: short stacking energy: -263.356 Base-Backbone interact. energy: -2.407 local terms energy: -273.145650 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 14.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -852.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.301763 (E_RNA) where: Base-Base interactions energy: -622.781 where: short stacking energy: -256.452 Base-Backbone interact. energy: -1.819 local terms energy: -236.702471 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -771.141906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.141906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.151806 (E_RNA) where: Base-Base interactions energy: -542.696 where: short stacking energy: -223.215 Base-Backbone interact. energy: 1.146 local terms energy: -239.601466 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -737.084827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.084827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.528638 (E_RNA) where: Base-Base interactions energy: -522.086 where: short stacking energy: -231.095 Base-Backbone interact. energy: 1.819 local terms energy: -237.261720 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -59.575 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1087.533677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.533677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.242976 (E_RNA) where: Base-Base interactions energy: -738.306 where: short stacking energy: -319.174 Base-Backbone interact. energy: -0.082 local terms energy: -350.854513 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -96.459 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1043.396814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.396814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.355264 (E_RNA) where: Base-Base interactions energy: -723.322 where: short stacking energy: -311.408 Base-Backbone interact. energy: -1.067 local terms energy: -321.965919 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: 2.958 (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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1011.009006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.009006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.474750 (E_RNA) where: Base-Base interactions energy: -737.380 where: short stacking energy: -312.085 Base-Backbone interact. energy: -1.893 local terms energy: -293.202162 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -91.370 Dist. restrs. and SS energy: 21.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -986.137825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.137825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.712506 (E_RNA) where: Base-Base interactions energy: -691.798 where: short stacking energy: -289.108 Base-Backbone interact. energy: -1.172 local terms energy: -313.742645 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -87.236 Dist. restrs. and SS energy: 20.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -919.369832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.369832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.423725 (E_RNA) where: Base-Base interactions energy: -625.973 where: short stacking energy: -266.705 Base-Backbone interact. energy: -3.917 local terms energy: -306.534389 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -80.394 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -959.595647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.595647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.402665 (E_RNA) where: Base-Base interactions energy: -664.142 where: short stacking energy: -278.870 Base-Backbone interact. energy: -1.177 local terms energy: -299.083918 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -84.524 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -876.546310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.546310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.968824 (E_RNA) where: Base-Base interactions energy: -609.073 where: short stacking energy: -251.742 Base-Backbone interact. energy: -0.687 local terms energy: -276.208244 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -815.286000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.286000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.162163 (E_RNA) where: Base-Base interactions energy: -570.832 where: short stacking energy: -247.539 Base-Backbone interact. energy: -2.210 local terms energy: -259.119682 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: 16.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -821.946105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.946105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.819789 (E_RNA) where: Base-Base interactions energy: -593.473 where: short stacking energy: -242.410 Base-Backbone interact. energy: -0.495 local terms energy: -236.852496 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 8.874 (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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -794.980638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.980638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.199953 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -241.809 Base-Backbone interact. energy: 1.190 local terms energy: -253.531226 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1085.366712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.366712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.217391 (E_RNA) where: Base-Base interactions energy: -751.542 where: short stacking energy: -324.486 Base-Backbone interact. energy: -1.181 local terms energy: -334.494843 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -95.242 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1053.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.373122 (E_RNA) where: Base-Base interactions energy: -751.525 where: short stacking energy: -304.925 Base-Backbone interact. energy: -1.849 local terms energy: -304.998591 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1015.167430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.167430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.271771 (E_RNA) where: Base-Base interactions energy: -708.098 where: short stacking energy: -314.209 Base-Backbone interact. energy: -2.009 local terms energy: -330.164747 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -100.459 Dist. restrs. and SS energy: 25.104 (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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -985.595999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.595999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.178495 (E_RNA) where: Base-Base interactions energy: -680.699 where: short stacking energy: -283.403 Base-Backbone interact. energy: -1.908 local terms energy: -324.571737 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -96.303 Dist. restrs. and SS energy: 21.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -984.585148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.585148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.326967 (E_RNA) where: Base-Base interactions energy: -691.693 where: short stacking energy: -298.617 Base-Backbone interact. energy: 0.860 local terms energy: -296.493777 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -82.087 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -901.913088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.913088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.367268 (E_RNA) where: Base-Base interactions energy: -616.510 where: short stacking energy: -245.692 Base-Backbone interact. energy: 7.102 local terms energy: -301.959419 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -72.497 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -874.315498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.315498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.755780 (E_RNA) where: Base-Base interactions energy: -611.856 where: short stacking energy: -253.591 Base-Backbone interact. energy: -2.077 local terms energy: -271.823385 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 11.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -827.506371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.506371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.842392 (E_RNA) where: Base-Base interactions energy: -566.712 where: short stacking energy: -246.302 Base-Backbone interact. energy: 1.932 local terms energy: -280.062196 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 17.336 (S_DIST_RNA) chem. 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: -831.394192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.394192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.226910 (E_RNA) where: Base-Base interactions energy: -598.332 where: short stacking energy: -256.308 Base-Backbone interact. energy: -0.356 local terms energy: -247.539211 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: 14.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -837.410504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.410504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.992542 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -256.193 Base-Backbone interact. energy: -0.946 local terms energy: -265.630002 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -66.369 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: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1089.134793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.134793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.540842 (E_RNA) where: Base-Base interactions energy: -757.477 where: short stacking energy: -327.377 Base-Backbone interact. energy: -3.292 local terms energy: -332.772226 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1056.355162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.355162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.683648 (E_RNA) where: Base-Base interactions energy: -746.219 where: short stacking energy: -318.787 Base-Backbone interact. energy: -1.347 local terms energy: -315.118171 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 6.328 (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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1015.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.690306 (E_RNA) where: Base-Base interactions energy: -717.982 where: short stacking energy: -327.267 Base-Backbone interact. energy: -1.115 local terms energy: -319.593964 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 22.920 (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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -984.412110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.412110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.467544 (E_RNA) where: Base-Base interactions energy: -681.713 where: short stacking energy: -275.893 Base-Backbone interact. energy: -0.617 local terms energy: -308.137472 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -78.577 Dist. restrs. and SS energy: 6.055 (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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -958.109365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.109365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.585984 (E_RNA) where: Base-Base interactions energy: -686.329 where: short stacking energy: -287.141 Base-Backbone interact. energy: 0.065 local terms energy: -294.322534 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -88.296 Dist. restrs. and SS energy: 22.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -908.581858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.154451 (E_RNA) where: Base-Base interactions energy: -635.081 where: short stacking energy: -279.223 Base-Backbone interact. energy: -1.324 local terms energy: -278.749417 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -73.912 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -878.246939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.246939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.623951 (E_RNA) where: Base-Base interactions energy: -618.030 where: short stacking energy: -240.739 Base-Backbone interact. energy: -1.243 local terms energy: -265.351302 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -67.297 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -860.908635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.908635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.047109 (E_RNA) where: Base-Base interactions energy: -622.845 where: short stacking energy: -261.506 Base-Backbone interact. energy: 0.083 local terms energy: -248.284828 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 10.138 (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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -763.177984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.177984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.468256 (E_RNA) where: Base-Base interactions energy: -534.570 where: short stacking energy: -223.516 Base-Backbone interact. energy: 0.771 local terms energy: -237.669152 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 8.290 (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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -841.674703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.674703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.480278 (E_RNA) where: Base-Base interactions energy: -592.439 where: short stacking energy: -229.387 Base-Backbone interact. energy: 2.383 local terms energy: -253.424029 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1090.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.222489 (E_RNA) where: Base-Base interactions energy: -770.962 where: short stacking energy: -329.081 Base-Backbone interact. energy: -1.859 local terms energy: -318.401619 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1059.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.038562 (E_RNA) where: Base-Base interactions energy: -740.001 where: short stacking energy: -324.531 Base-Backbone interact. energy: -0.848 local terms energy: -321.189991 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -71.239 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1023.091551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.091551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.526645 (E_RNA) where: Base-Base interactions energy: -705.161 where: short stacking energy: -294.525 Base-Backbone interact. energy: -0.969 local terms energy: -318.396573 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -91.557 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -982.515138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.515138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.999898 (E_RNA) where: Base-Base interactions energy: -692.384 where: short stacking energy: -311.647 Base-Backbone interact. energy: -0.341 local terms energy: -308.275191 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: 18.485 (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: 32 Temperature: 1.100000 Total energy: -970.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.623672 (E_RNA) where: Base-Base interactions energy: -678.229 where: short stacking energy: -299.806 Base-Backbone interact. energy: -0.402 local terms energy: -313.992406 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: 21.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -908.532165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.532165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.326170 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -269.981 Base-Backbone interact. energy: -1.502 local terms energy: -290.234413 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -79.946 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -889.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.902261 (E_RNA) where: Base-Base interactions energy: -626.791 where: short stacking energy: -257.255 Base-Backbone interact. energy: -1.258 local terms energy: -268.852824 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -853.105444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.105444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.574192 (E_RNA) where: Base-Base interactions energy: -625.898 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.959 local terms energy: -232.717645 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -867.683292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.683292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.921649 (E_RNA) where: Base-Base interactions energy: -631.823 where: short stacking energy: -259.213 Base-Backbone interact. energy: 1.529 local terms energy: -250.627663 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -748.868384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.868384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.800125 (E_RNA) where: Base-Base interactions energy: -515.046 where: short stacking energy: -225.442 Base-Backbone interact. energy: -2.492 local terms energy: -245.262718 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1088.055901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.055901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.433173 (E_RNA) where: Base-Base interactions energy: -760.561 where: short stacking energy: -321.269 Base-Backbone interact. energy: -0.996 local terms energy: -328.875922 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -54.663 tors. eta vs tors. theta energy: -89.113 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1057.832509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.832509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.488957 (E_RNA) where: Base-Base interactions energy: -741.011 where: short stacking energy: -329.170 Base-Backbone interact. energy: -1.979 local terms energy: -316.498678 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1032.010139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.010139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.730552 (E_RNA) where: Base-Base interactions energy: -706.797 where: short stacking energy: -289.466 Base-Backbone interact. energy: -0.922 local terms energy: -327.011338 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -91.703 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -994.719611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.719611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.447389 (E_RNA) where: Base-Base interactions energy: -701.051 where: short stacking energy: -313.217 Base-Backbone interact. energy: 0.920 local terms energy: -317.317026 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -53.554 tors. eta vs tors. theta energy: -96.427 Dist. restrs. and SS energy: 22.728 (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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -961.054122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.054122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.740090 (E_RNA) where: Base-Base interactions energy: -673.942 where: short stacking energy: -296.937 Base-Backbone interact. energy: -0.433 local terms energy: -309.365659 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -90.054 Dist. restrs. and SS energy: 22.686 (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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -909.515133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.515133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.626751 (E_RNA) where: Base-Base interactions energy: -632.009 where: short stacking energy: -274.398 Base-Backbone interact. energy: -1.383 local terms energy: -284.234375 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: 8.112 (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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -909.034354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.034354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.474666 (E_RNA) where: Base-Base interactions energy: -661.815 where: short stacking energy: -265.957 Base-Backbone interact. energy: 0.304 local terms energy: -253.963572 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -897.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.028669 (E_RNA) where: Base-Base interactions energy: -632.959 where: short stacking energy: -265.857 Base-Backbone interact. energy: 0.374 local terms energy: -272.443931 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -86.769 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -800.943336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.943336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.471982 (E_RNA) where: Base-Base interactions energy: -551.947 where: short stacking energy: -235.090 Base-Backbone interact. energy: 0.003 local terms energy: -260.528059 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 11.529 (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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -754.238799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.238799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.931220 (E_RNA) where: Base-Base interactions energy: -540.703 where: short stacking energy: -239.341 Base-Backbone interact. energy: -1.955 local terms energy: -230.273016 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 18.692 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1100.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.727533 (E_RNA) where: Base-Base interactions energy: -771.071 where: short stacking energy: -323.299 Base-Backbone interact. energy: -0.986 local terms energy: -331.670657 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -71.717 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1083.299491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.299491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.353499 (E_RNA) where: Base-Base interactions energy: -754.676 where: short stacking energy: -327.431 Base-Backbone interact. energy: -1.734 local terms energy: -328.943862 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1042.115956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.115956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.616275 (E_RNA) where: Base-Base interactions energy: -737.234 where: short stacking energy: -313.372 Base-Backbone interact. energy: -0.306 local terms energy: -309.076340 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -90.213 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -995.028090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.028090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.744388 (E_RNA) where: Base-Base interactions energy: -702.748 where: short stacking energy: -309.879 Base-Backbone interact. energy: -0.284 local terms energy: -315.712020 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -96.470 Dist. restrs. and SS energy: 23.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -958.896449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.896449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.103341 (E_RNA) where: Base-Base interactions energy: -688.748 where: short stacking energy: -300.566 Base-Backbone interact. energy: -0.273 local terms energy: -294.082039 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -91.749 Dist. restrs. and SS energy: 24.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -897.281153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.129038 (E_RNA) where: Base-Base interactions energy: -604.617 where: short stacking energy: -254.484 Base-Backbone interact. energy: -0.761 local terms energy: -299.751074 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 7.848 (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: 34 Temperature: 1.200000 Total energy: -901.055907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.055907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.470718 (E_RNA) where: Base-Base interactions energy: -627.648 where: short stacking energy: -272.920 Base-Backbone interact. energy: 3.349 local terms energy: -284.172394 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -88.538 Dist. restrs. and SS energy: 7.415 (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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -919.214002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.214002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.385748 (E_RNA) where: Base-Base interactions energy: -638.118 where: short stacking energy: -253.033 Base-Backbone interact. energy: -0.868 local terms energy: -284.399419 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -750.668062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.668062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.132131 (E_RNA) where: Base-Base interactions energy: -537.201 where: short stacking energy: -222.761 Base-Backbone interact. energy: -2.674 local terms energy: -227.256485 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 16.464 (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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -790.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.843412 (E_RNA) where: Base-Base interactions energy: -552.950 where: short stacking energy: -233.108 Base-Backbone interact. energy: 1.864 local terms energy: -252.757165 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 13.348 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1100.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.487129 (E_RNA) where: Base-Base interactions energy: -768.899 where: short stacking energy: -324.660 Base-Backbone interact. energy: -1.121 local terms energy: -333.466806 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -90.660 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1062.110971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.110971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.562853 (E_RNA) where: Base-Base interactions energy: -738.410 where: short stacking energy: -308.711 Base-Backbone interact. energy: 1.819 local terms energy: -327.972124 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1057.646009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.646009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.621078 (E_RNA) where: Base-Base interactions energy: -740.066 where: short stacking energy: -314.950 Base-Backbone interact. energy: -3.565 local terms energy: -316.989833 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -94.376 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -977.274528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.274528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.583189 (E_RNA) where: Base-Base interactions energy: -679.491 where: short stacking energy: -305.164 Base-Backbone interact. energy: -1.578 local terms energy: -317.514652 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -91.462 Dist. restrs. and SS energy: 21.309 (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: 35 Temperature: 1.100000 Total energy: -955.595095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.595095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.105557 (E_RNA) where: Base-Base interactions energy: -673.507 where: short stacking energy: -286.072 Base-Backbone interact. energy: -1.167 local terms energy: -303.432404 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: 22.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -929.086258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.086258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.793985 (E_RNA) where: Base-Base interactions energy: -644.552 where: short stacking energy: -268.184 Base-Backbone interact. energy: -0.825 local terms energy: -287.416760 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -82.640 Dist. restrs. and SS energy: 3.708 (S_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: 35 Temperature: 1.200000 Total energy: -869.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.984217 (E_RNA) where: Base-Base interactions energy: -601.740 where: short stacking energy: -258.789 Base-Backbone interact. energy: -1.475 local terms energy: -276.769413 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -75.224 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: 35 Temperature: 1.250000 Total energy: -896.614388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.614388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.822851 (E_RNA) where: Base-Base interactions energy: -636.858 where: short stacking energy: -264.048 Base-Backbone interact. energy: -1.560 local terms energy: -262.405316 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -76.202 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -794.073499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.073499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.695833 (E_RNA) where: Base-Base interactions energy: -537.269 where: short stacking energy: -241.452 Base-Backbone interact. energy: -0.326 local terms energy: -273.100777 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 16.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -753.141429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.141429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.453598 (E_RNA) where: Base-Base interactions energy: -528.957 where: short stacking energy: -214.139 Base-Backbone interact. energy: -1.407 local terms energy: -234.089293 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -55.463 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: 36 Temperature: 0.900000 Total energy: -1095.487830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.487830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.784768 (E_RNA) where: Base-Base interactions energy: -763.638 where: short stacking energy: -315.763 Base-Backbone interact. energy: -0.481 local terms energy: -333.665374 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -67.307 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -91.599 Dist. restrs. and SS energy: 2.297 (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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1080.891061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.891061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.571773 (E_RNA) where: Base-Base interactions energy: -773.983 where: short stacking energy: -332.628 Base-Backbone interact. energy: -1.010 local terms energy: -309.579632 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -67.115 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1069.372077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.372077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.026417 (E_RNA) where: Base-Base interactions energy: -756.183 where: short stacking energy: -321.844 Base-Backbone interact. energy: -0.363 local terms energy: -315.479823 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -90.933 Dist. restrs. and SS energy: 2.654 (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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -975.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.390384 (E_RNA) where: Base-Base interactions energy: -673.168 where: short stacking energy: -299.397 Base-Backbone interact. energy: -0.164 local terms energy: -321.058839 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -67.687 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -86.402 Dist. restrs. and SS energy: 19.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -983.146093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.146093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.088879 (E_RNA) where: Base-Base interactions energy: -677.158 where: short stacking energy: -313.871 Base-Backbone interact. energy: -1.086 local terms energy: -322.844220 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -92.806 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -930.090199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.090199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.881280 (E_RNA) where: Base-Base interactions energy: -637.059 where: short stacking energy: -266.691 Base-Backbone interact. energy: 0.257 local terms energy: -301.079179 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 7.791 (S_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: 36 Temperature: 1.200000 Total energy: -951.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.577619 (E_RNA) where: Base-Base interactions energy: -667.929 where: short stacking energy: -280.776 Base-Backbone interact. energy: -0.124 local terms energy: -287.524705 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -80.612 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -888.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.232500 (E_RNA) where: Base-Base interactions energy: -623.627 where: short stacking energy: -257.859 Base-Backbone interact. energy: 0.535 local terms energy: -272.140965 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -74.055 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -827.315264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.315264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.366796 (E_RNA) where: Base-Base interactions energy: -600.913 where: short stacking energy: -251.660 Base-Backbone interact. energy: -1.855 local terms energy: -240.598587 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -805.579673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.579673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.396973 (E_RNA) where: Base-Base interactions energy: -561.013 where: short stacking energy: -242.369 Base-Backbone interact. energy: 3.502 local terms energy: -257.885560 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1097.771069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.771069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.980206 (E_RNA) where: Base-Base interactions energy: -767.611 where: short stacking energy: -320.295 Base-Backbone interact. energy: -1.638 local terms energy: -330.730918 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -68.184 flat angles C4'-P-C4' energy: -70.342 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: 2.209 (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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1095.228503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.228503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.947546 (E_RNA) where: Base-Base interactions energy: -756.518 where: short stacking energy: -312.175 Base-Backbone interact. energy: -0.209 local terms energy: -342.219862 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -71.237 flat angles C4'-P-C4' energy: -74.177 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1071.944589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.944589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.946011 (E_RNA) where: Base-Base interactions energy: -756.887 where: short stacking energy: -325.353 Base-Backbone interact. energy: -2.216 local terms energy: -313.842628 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -91.647 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -970.790219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.790219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.911833 (E_RNA) where: Base-Base interactions energy: -669.377 where: short stacking energy: -299.951 Base-Backbone interact. energy: -1.537 local terms energy: -317.998385 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 18.122 (S_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: 37 Temperature: 1.100000 Total energy: -989.905382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.905382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.321776 (E_RNA) where: Base-Base interactions energy: -697.901 where: short stacking energy: -308.263 Base-Backbone interact. energy: 0.238 local terms energy: -310.658446 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -86.262 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -987.016377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.016377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.249001 (E_RNA) where: Base-Base interactions energy: -684.849 where: short stacking energy: -288.995 Base-Backbone interact. energy: -0.229 local terms energy: -303.170724 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -88.316 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -906.456263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.456263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.625137 (E_RNA) where: Base-Base interactions energy: -639.135 where: short stacking energy: -270.937 Base-Backbone interact. energy: -1.961 local terms energy: -275.529706 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -71.423 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -845.391178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.391178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.951825 (E_RNA) where: Base-Base interactions energy: -590.141 where: short stacking energy: -254.030 Base-Backbone interact. energy: -0.979 local terms energy: -267.831804 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 13.561 (S_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: -829.316050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.316050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.555261 (E_RNA) where: Base-Base interactions energy: -568.571 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.454 local terms energy: -268.530610 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: 9.239 (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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -775.583218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.583218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.569830 (E_RNA) where: Base-Base interactions energy: -545.425 where: short stacking energy: -209.494 Base-Backbone interact. energy: 0.120 local terms energy: -241.265233 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -63.399 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1109.943467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.943467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.995647 (E_RNA) where: Base-Base interactions energy: -789.804 where: short stacking energy: -334.323 Base-Backbone interact. energy: 0.587 local terms energy: -323.778280 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -90.573 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1050.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.903518 (E_RNA) where: Base-Base interactions energy: -731.318 where: short stacking energy: -305.587 Base-Backbone interact. energy: -0.713 local terms energy: -319.872286 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -87.261 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1078.849453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.849453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.944098 (E_RNA) where: Base-Base interactions energy: -765.587 where: short stacking energy: -328.768 Base-Backbone interact. energy: -0.126 local terms energy: -315.230502 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -97.261 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -967.106935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.106935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.807862 (E_RNA) where: Base-Base interactions energy: -672.961 where: short stacking energy: -301.788 Base-Backbone interact. energy: -1.882 local terms energy: -309.964913 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -90.115 Dist. restrs. and SS energy: 17.701 (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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1015.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.250244 (E_RNA) where: Base-Base interactions energy: -713.509 where: short stacking energy: -298.521 Base-Backbone interact. energy: 2.578 local terms energy: -305.318715 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -930.098455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.098455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.465700 (E_RNA) where: Base-Base interactions energy: -650.178 where: short stacking energy: -288.725 Base-Backbone interact. energy: -0.818 local terms energy: -302.469563 where: bonds (distance) C4'-P energy: -63.437 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -82.114 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: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -894.573747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.573747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.545124 (E_RNA) where: Base-Base interactions energy: -630.617 where: short stacking energy: -259.891 Base-Backbone interact. energy: 0.446 local terms energy: -269.373991 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -79.968 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -861.461159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.461159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.205893 (E_RNA) where: Base-Base interactions energy: -606.107 where: short stacking energy: -252.480 Base-Backbone interact. energy: -1.321 local terms energy: -260.778004 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: 6.745 (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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -842.896867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.896867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.839386 (E_RNA) where: Base-Base interactions energy: -587.014 where: short stacking energy: -245.958 Base-Backbone interact. energy: -0.240 local terms energy: -262.585554 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -738.721257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.721257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.434395 (E_RNA) where: Base-Base interactions energy: -495.289 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.928 local terms energy: -248.216923 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1109.987030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.987030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.077210 (E_RNA) where: Base-Base interactions energy: -773.862 where: short stacking energy: -338.055 Base-Backbone interact. energy: -1.096 local terms energy: -340.119538 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -105.201 Dist. restrs. and SS energy: 5.090 (S_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: 39 Temperature: 0.950000 Total energy: -1091.303236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.303236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.468750 (E_RNA) where: Base-Base interactions energy: -773.144 where: short stacking energy: -316.498 Base-Backbone interact. energy: -2.002 local terms energy: -317.322878 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1053.811873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.811873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.927834 (E_RNA) where: Base-Base interactions energy: -740.240 where: short stacking energy: -305.475 Base-Backbone interact. energy: -0.080 local terms energy: -315.607880 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -65.352 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1041.806807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.806807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.009980 (E_RNA) where: Base-Base interactions energy: -723.235 where: short stacking energy: -301.646 Base-Backbone interact. energy: -2.494 local terms energy: -319.281328 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -938.016518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.016518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.138373 (E_RNA) where: Base-Base interactions energy: -659.750 where: short stacking energy: -298.553 Base-Backbone interact. energy: -2.692 local terms energy: -293.696496 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -81.867 Dist. restrs. and SS energy: 18.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -924.922771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.922771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.178835 (E_RNA) where: Base-Base interactions energy: -654.528 where: short stacking energy: -279.738 Base-Backbone interact. energy: -1.986 local terms energy: -281.664572 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -75.768 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -897.206451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.206451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.142879 (E_RNA) where: Base-Base interactions energy: -634.858 where: short stacking energy: -279.161 Base-Backbone interact. energy: 1.239 local terms energy: -284.523894 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: 20.936 (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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -876.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.733635 (E_RNA) where: Base-Base interactions energy: -602.752 where: short stacking energy: -256.809 Base-Backbone interact. energy: -0.471 local terms energy: -279.510186 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -835.847178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.847178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.138662 (E_RNA) where: Base-Base interactions energy: -587.745 where: short stacking energy: -268.210 Base-Backbone interact. energy: -1.904 local terms energy: -252.489234 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -736.306076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.306076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.141422 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -209.538 Base-Backbone interact. energy: -0.330 local terms energy: -237.378750 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1125.231318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.231318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.181338 (E_RNA) where: Base-Base interactions energy: -787.881 where: short stacking energy: -343.938 Base-Backbone interact. energy: -3.450 local terms energy: -336.850086 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1113.310741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.310741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.064736 (E_RNA) where: Base-Base interactions energy: -783.376 where: short stacking energy: -334.369 Base-Backbone interact. energy: -0.149 local terms energy: -330.539652 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1057.349297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.349297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.632806 (E_RNA) where: Base-Base interactions energy: -742.953 where: short stacking energy: -317.643 Base-Backbone interact. energy: -1.322 local terms energy: -316.357312 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -92.530 Dist. restrs. and SS energy: 3.284 (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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1052.276960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.276960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.660707 (E_RNA) where: Base-Base interactions energy: -755.953 where: short stacking energy: -324.838 Base-Backbone interact. energy: -0.868 local terms energy: -299.839887 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -91.156 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -969.292614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.292614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.161325 (E_RNA) where: Base-Base interactions energy: -675.673 where: short stacking energy: -294.315 Base-Backbone interact. energy: -2.558 local terms energy: -300.930734 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -89.289 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -931.955463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.955463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.594854 (E_RNA) where: Base-Base interactions energy: -647.117 where: short stacking energy: -270.981 Base-Backbone interact. energy: 0.655 local terms energy: -298.132606 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -80.836 Dist. restrs. and SS energy: 12.639 (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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -887.877354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.397523 (E_RNA) where: Base-Base interactions energy: -633.963 where: short stacking energy: -272.494 Base-Backbone interact. energy: -1.550 local terms energy: -267.884154 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -881.325634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.325634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.675162 (E_RNA) where: Base-Base interactions energy: -627.829 where: short stacking energy: -264.951 Base-Backbone interact. energy: 0.667 local terms energy: -261.513738 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -66.738 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -849.453475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.453475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.637031 (E_RNA) where: Base-Base interactions energy: -619.256 where: short stacking energy: -241.308 Base-Backbone interact. energy: -1.720 local terms energy: -238.660593 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -745.666388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.666388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.580144 (E_RNA) where: Base-Base interactions energy: -514.439 where: short stacking energy: -217.213 Base-Backbone interact. energy: 2.096 local terms energy: -244.236715 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1102.669186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.669186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.508359 (E_RNA) where: Base-Base interactions energy: -767.933 where: short stacking energy: -319.598 Base-Backbone interact. energy: 0.793 local terms energy: -341.368309 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -102.869 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1087.506490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.506490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.532740 (E_RNA) where: Base-Base interactions energy: -760.720 where: short stacking energy: -339.955 Base-Backbone interact. energy: -0.509 local terms energy: -329.303509 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1044.170903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.170903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.961856 (E_RNA) where: Base-Base interactions energy: -729.605 where: short stacking energy: -307.223 Base-Backbone interact. energy: -0.845 local terms energy: -318.511739 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -66.728 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -87.797 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1048.176659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.176659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.818817 (E_RNA) where: Base-Base interactions energy: -727.171 where: short stacking energy: -313.845 Base-Backbone interact. energy: -0.988 local terms energy: -323.659611 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -93.309 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -991.672814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.672814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.019297 (E_RNA) where: Base-Base interactions energy: -705.965 where: short stacking energy: -289.128 Base-Backbone interact. energy: -1.102 local terms energy: -289.951524 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -953.880175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.880175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.120259 (E_RNA) where: Base-Base interactions energy: -678.602 where: short stacking energy: -283.821 Base-Backbone interact. energy: -0.679 local terms energy: -294.839679 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -89.706 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -886.613561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.613561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.642996 (E_RNA) where: Base-Base interactions energy: -621.089 where: short stacking energy: -251.423 Base-Backbone interact. energy: -0.844 local terms energy: -270.710874 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -876.062571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.062571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.841705 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -232.886 Base-Backbone interact. energy: -0.862 local terms energy: -272.023333 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 10.779 (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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -868.462913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.462913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.800757 (E_RNA) where: Base-Base interactions energy: -620.047 where: short stacking energy: -271.030 Base-Backbone interact. energy: -2.976 local terms energy: -254.778011 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -767.326146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.326146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.065109 (E_RNA) where: Base-Base interactions energy: -525.781 where: short stacking energy: -232.498 Base-Backbone interact. energy: 0.103 local terms energy: -251.386605 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1118.284778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.284778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.622614 (E_RNA) where: Base-Base interactions energy: -784.166 where: short stacking energy: -320.404 Base-Backbone interact. energy: -0.624 local terms energy: -335.832834 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -96.117 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1086.406650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.406650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.415746 (E_RNA) where: Base-Base interactions energy: -777.877 where: short stacking energy: -323.910 Base-Backbone interact. energy: -0.583 local terms energy: -309.956141 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1045.121924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.121924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.711767 (E_RNA) where: Base-Base interactions energy: -733.378 where: short stacking energy: -301.236 Base-Backbone interact. energy: -0.727 local terms energy: -316.607481 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1054.286861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.286861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.917637 (E_RNA) where: Base-Base interactions energy: -755.514 where: short stacking energy: -311.681 Base-Backbone interact. energy: 0.407 local terms energy: -301.810717 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -91.881 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -991.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.762404 (E_RNA) where: Base-Base interactions energy: -685.786 where: short stacking energy: -284.406 Base-Backbone interact. energy: -0.749 local terms energy: -311.227700 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -92.994 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -951.785887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.785887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.729823 (E_RNA) where: Base-Base interactions energy: -684.705 where: short stacking energy: -294.509 Base-Backbone interact. energy: -0.656 local terms energy: -287.368174 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -91.240 Dist. restrs. and SS energy: 20.944 (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: 42 Temperature: 1.200000 Total energy: -911.087444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.087444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.670851 (E_RNA) where: Base-Base interactions energy: -645.457 where: short stacking energy: -275.566 Base-Backbone interact. energy: 1.916 local terms energy: -274.129828 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -872.788929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.788929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.370345 (E_RNA) where: Base-Base interactions energy: -602.599 where: short stacking energy: -266.704 Base-Backbone interact. energy: -1.353 local terms energy: -279.418389 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: 10.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -872.767349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.767349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.644820 (E_RNA) where: Base-Base interactions energy: -620.322 where: short stacking energy: -261.127 Base-Backbone interact. energy: -0.024 local terms energy: -257.299311 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -774.875396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.875396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.408672 (E_RNA) where: Base-Base interactions energy: -548.016 where: short stacking energy: -233.720 Base-Backbone interact. energy: -0.007 local terms energy: -241.385164 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 14.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1145.067478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.067478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.105282 (E_RNA) where: Base-Base interactions energy: -818.698 where: short stacking energy: -334.977 Base-Backbone interact. energy: -0.822 local terms energy: -328.584822 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -98.747 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1103.583014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.583014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.193195 (E_RNA) where: Base-Base interactions energy: -765.449 where: short stacking energy: -339.042 Base-Backbone interact. energy: 0.769 local terms energy: -340.513110 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -72.765 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1039.971795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.363334 (E_RNA) where: Base-Base interactions energy: -733.243 where: short stacking energy: -297.194 Base-Backbone interact. energy: 2.115 local terms energy: -314.235412 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: 5.392 (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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1021.817445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.817445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.596509 (E_RNA) where: Base-Base interactions energy: -728.035 where: short stacking energy: -291.722 Base-Backbone interact. energy: -2.652 local terms energy: -294.910284 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -999.795872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.795872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.546864 (E_RNA) where: Base-Base interactions energy: -700.229 where: short stacking energy: -287.919 Base-Backbone interact. energy: 1.034 local terms energy: -305.352134 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -90.795 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -956.680182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.680182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.786112 (E_RNA) where: Base-Base interactions energy: -670.507 where: short stacking energy: -300.723 Base-Backbone interact. energy: 4.328 local terms energy: -310.606685 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -91.669 Dist. restrs. and SS energy: 20.106 (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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -913.891496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.891496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.090812 (E_RNA) where: Base-Base interactions energy: -634.987 where: short stacking energy: -267.311 Base-Backbone interact. energy: -0.731 local terms energy: -285.373003 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -85.299 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -905.252555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.252555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.712527 (E_RNA) where: Base-Base interactions energy: -648.419 where: short stacking energy: -261.328 Base-Backbone interact. energy: -2.090 local terms energy: -260.203576 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -848.140199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.140199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.742847 (E_RNA) where: Base-Base interactions energy: -598.372 where: short stacking energy: -256.527 Base-Backbone interact. energy: -0.733 local terms energy: -258.638220 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -71.483 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -789.607094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.607094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.081378 (E_RNA) where: Base-Base interactions energy: -548.112 where: short stacking energy: -230.267 Base-Backbone interact. energy: -1.498 local terms energy: -252.471620 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -65.690 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1128.624032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.624032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.673916 (E_RNA) where: Base-Base interactions energy: -792.560 where: short stacking energy: -342.524 Base-Backbone interact. energy: -1.231 local terms energy: -337.882059 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -98.761 Dist. restrs. and SS energy: 3.050 (S_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: 44 Temperature: 0.950000 Total energy: -1097.185106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.185106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.551698 (E_RNA) where: Base-Base interactions energy: -758.059 where: short stacking energy: -331.034 Base-Backbone interact. energy: -1.436 local terms energy: -343.056483 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -94.698 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1062.943329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.943329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.840455 (E_RNA) where: Base-Base interactions energy: -747.418 where: short stacking energy: -306.264 Base-Backbone interact. energy: 0.651 local terms energy: -318.074136 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -91.335 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1027.934284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.934284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.930810 (E_RNA) where: Base-Base interactions energy: -739.370 where: short stacking energy: -305.507 Base-Backbone interact. energy: -0.916 local terms energy: -292.644990 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -82.806 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -979.634047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.634047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.809614 (E_RNA) where: Base-Base interactions energy: -680.972 where: short stacking energy: -284.491 Base-Backbone interact. energy: -2.550 local terms energy: -301.287457 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -91.641 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -977.013621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.013621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.579827 (E_RNA) where: Base-Base interactions energy: -676.610 where: short stacking energy: -284.943 Base-Backbone interact. energy: -0.438 local terms energy: -315.531441 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -92.988 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: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -870.161628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.161628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.977817 (E_RNA) where: Base-Base interactions energy: -612.317 where: short stacking energy: -257.270 Base-Backbone interact. energy: -2.024 local terms energy: -264.636737 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -923.330699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.330699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.723129 (E_RNA) where: Base-Base interactions energy: -642.294 where: short stacking energy: -267.525 Base-Backbone interact. energy: 1.004 local terms energy: -292.433089 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -85.453 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -931.521471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.521471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.184441 (E_RNA) where: Base-Base interactions energy: -651.719 where: short stacking energy: -272.018 Base-Backbone interact. energy: -0.487 local terms energy: -280.978981 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -774.801894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.801894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.070712 (E_RNA) where: Base-Base interactions energy: -522.338 where: short stacking energy: -208.930 Base-Backbone interact. energy: -0.072 local terms energy: -259.660750 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1116.191174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.191174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.512274 (E_RNA) where: Base-Base interactions energy: -775.138 where: short stacking energy: -326.741 Base-Backbone interact. energy: -0.252 local terms energy: -344.122451 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -66.597 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -99.056 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: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1090.983463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.566944 (E_RNA) where: Base-Base interactions energy: -750.089 where: short stacking energy: -335.074 Base-Backbone interact. energy: -0.417 local terms energy: -345.060888 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1043.020742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.020742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.605638 (E_RNA) where: Base-Base interactions energy: -746.948 where: short stacking energy: -315.407 Base-Backbone interact. energy: -1.155 local terms energy: -297.502412 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -84.971 Dist. restrs. and SS energy: 2.585 (S_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: 45 Temperature: 1.050000 Total energy: -1006.961076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.100169 (E_RNA) where: Base-Base interactions energy: -708.228 where: short stacking energy: -282.930 Base-Backbone interact. energy: -1.538 local terms energy: -299.334222 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -75.323 Dist. restrs. and SS energy: 2.139 (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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -989.744175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.744175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.397414 (E_RNA) where: Base-Base interactions energy: -717.080 where: short stacking energy: -288.812 Base-Backbone interact. energy: 1.935 local terms energy: -280.252720 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -82.043 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -952.486867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.486867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.576890 (E_RNA) where: Base-Base interactions energy: -679.082 where: short stacking energy: -289.785 Base-Backbone interact. energy: -0.315 local terms energy: -293.180189 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 20.090 (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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -909.502111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.502111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.264411 (E_RNA) where: Base-Base interactions energy: -640.155 where: short stacking energy: -254.205 Base-Backbone interact. energy: -4.237 local terms energy: -271.872268 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -74.630 Dist. restrs. and SS energy: 6.762 (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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -930.286718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.286718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.444471 (E_RNA) where: Base-Base interactions energy: -658.747 where: short stacking energy: -268.907 Base-Backbone interact. energy: -0.847 local terms energy: -279.850377 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -874.339061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.339061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.289758 (E_RNA) where: Base-Base interactions energy: -615.339 where: short stacking energy: -264.469 Base-Backbone interact. energy: 0.345 local terms energy: -266.295943 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -779.295779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.295779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.124597 (E_RNA) where: Base-Base interactions energy: -552.966 where: short stacking energy: -245.235 Base-Backbone interact. energy: 1.736 local terms energy: -251.894108 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 23.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1112.403330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.403330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.071259 (E_RNA) where: Base-Base interactions energy: -793.458 where: short stacking energy: -333.198 Base-Backbone interact. energy: -0.710 local terms energy: -321.903718 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -96.838 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1120.002425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.002425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.415773 (E_RNA) where: Base-Base interactions energy: -782.495 where: short stacking energy: -341.422 Base-Backbone interact. energy: -0.156 local terms energy: -340.764498 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -53.860 tors. eta vs tors. theta energy: -98.841 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1030.527964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.527964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.555282 (E_RNA) where: Base-Base interactions energy: -736.957 where: short stacking energy: -298.851 Base-Backbone interact. energy: -1.488 local terms energy: -301.109772 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -78.673 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1038.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.090333 (E_RNA) where: Base-Base interactions energy: -734.193 where: short stacking energy: -295.242 Base-Backbone interact. energy: -0.794 local terms energy: -306.103437 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -993.370458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.370458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.023037 (E_RNA) where: Base-Base interactions energy: -697.354 where: short stacking energy: -291.517 Base-Backbone interact. energy: -0.469 local terms energy: -297.200417 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -79.813 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -948.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.630409 (E_RNA) where: Base-Base interactions energy: -686.221 where: short stacking energy: -278.246 Base-Backbone interact. energy: -1.391 local terms energy: -279.017517 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: 18.194 (S_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: 46 Temperature: 1.200000 Total energy: -910.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.617899 (E_RNA) where: Base-Base interactions energy: -630.845 where: short stacking energy: -269.696 Base-Backbone interact. energy: -0.554 local terms energy: -284.218587 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -946.122740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.122740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.266564 (E_RNA) where: Base-Base interactions energy: -658.166 where: short stacking energy: -272.577 Base-Backbone interact. energy: -1.230 local terms energy: -290.870745 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -876.336311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.336311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.391205 (E_RNA) where: Base-Base interactions energy: -623.118 where: short stacking energy: -258.931 Base-Backbone interact. energy: 0.607 local terms energy: -262.880151 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -793.229358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.229358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.799905 (E_RNA) where: Base-Base interactions energy: -557.999 where: short stacking energy: -216.457 Base-Backbone interact. energy: -2.617 local terms energy: -243.183498 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 10.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1119.083021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.083021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.566545 (E_RNA) where: Base-Base interactions energy: -758.575 where: short stacking energy: -322.882 Base-Backbone interact. energy: -1.149 local terms energy: -362.842958 where: bonds (distance) C4'-P energy: -69.142 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -74.936 flat angles P-C4'-P energy: -54.748 tors. eta vs tors. theta energy: -100.469 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1101.025995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.025995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.802779 (E_RNA) where: Base-Base interactions energy: -784.871 where: short stacking energy: -326.055 Base-Backbone interact. energy: -0.296 local terms energy: -317.635823 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -98.023 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1065.404326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.404326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.069918 (E_RNA) where: Base-Base interactions energy: -744.492 where: short stacking energy: -305.158 Base-Backbone interact. energy: -1.386 local terms energy: -322.191864 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -91.142 Dist. restrs. and SS energy: 2.666 (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: 47 Temperature: 1.050000 Total energy: -1027.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.674311 (E_RNA) where: Base-Base interactions energy: -715.728 where: short stacking energy: -292.417 Base-Backbone interact. energy: -1.328 local terms energy: -312.618187 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -83.501 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -988.818037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.818037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.881647 (E_RNA) where: Base-Base interactions energy: -700.933 where: short stacking energy: -280.587 Base-Backbone interact. energy: -0.550 local terms energy: -289.398754 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -922.025518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.025518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.694254 (E_RNA) where: Base-Base interactions energy: -638.326 where: short stacking energy: -271.516 Base-Backbone interact. energy: -1.421 local terms energy: -289.947734 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: 7.669 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -930.510993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.510993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.835967 (E_RNA) where: Base-Base interactions energy: -663.769 where: short stacking energy: -274.485 Base-Backbone interact. energy: -2.095 local terms energy: -288.972114 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: 24.325 (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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -899.998112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.998112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.012011 (E_RNA) where: Base-Base interactions energy: -627.504 where: short stacking energy: -268.676 Base-Backbone interact. energy: -1.962 local terms energy: -281.545495 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -80.068 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: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -908.254695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.254695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.672189 (E_RNA) where: Base-Base interactions energy: -651.878 where: short stacking energy: -272.153 Base-Backbone interact. energy: -0.262 local terms energy: -261.532457 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 5.417 (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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -768.678050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.678050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.483585 (E_RNA) where: Base-Base interactions energy: -547.618 where: short stacking energy: -222.080 Base-Backbone interact. energy: -2.142 local terms energy: -230.723730 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1114.480432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.480432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.125697 (E_RNA) where: Base-Base interactions energy: -775.740 where: short stacking energy: -328.766 Base-Backbone interact. energy: -1.260 local terms energy: -340.125240 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -97.914 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1079.466935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.466935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.762075 (E_RNA) where: Base-Base interactions energy: -746.319 where: short stacking energy: -321.356 Base-Backbone interact. energy: -1.208 local terms energy: -334.234929 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -97.537 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1065.493965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.493965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.630990 (E_RNA) where: Base-Base interactions energy: -734.649 where: short stacking energy: -320.106 Base-Backbone interact. energy: -1.164 local terms energy: -333.817804 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1017.021209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.021209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.749231 (E_RNA) where: Base-Base interactions energy: -730.886 where: short stacking energy: -299.028 Base-Backbone interact. energy: 0.632 local terms energy: -288.495430 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -83.064 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -955.503424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.503424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.231834 (E_RNA) where: Base-Base interactions energy: -677.660 where: short stacking energy: -277.327 Base-Backbone interact. energy: -1.369 local terms energy: -280.202713 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -83.969 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -944.821853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.821853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.902876 (E_RNA) where: Base-Base interactions energy: -656.197 where: short stacking energy: -268.838 Base-Backbone interact. energy: -1.359 local terms energy: -296.346515 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -899.168830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.168830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.965717 (E_RNA) where: Base-Base interactions energy: -626.200 where: short stacking energy: -269.755 Base-Backbone interact. energy: -0.901 local terms energy: -276.865518 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -75.998 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -875.774248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.774248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.924926 (E_RNA) where: Base-Base interactions energy: -640.445 where: short stacking energy: -269.324 Base-Backbone interact. energy: -2.471 local terms energy: -252.008733 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 19.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -922.876944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.876944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.268564 (E_RNA) where: Base-Base interactions energy: -660.732 where: short stacking energy: -280.049 Base-Backbone interact. energy: 0.870 local terms energy: -266.406815 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -753.664684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.664684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.258308 (E_RNA) where: Base-Base interactions energy: -540.053 where: short stacking energy: -231.482 Base-Backbone interact. energy: -0.075 local terms energy: -221.129657 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 7.594 (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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1095.641101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.641101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.079981 (E_RNA) where: Base-Base interactions energy: -756.209 where: short stacking energy: -321.022 Base-Backbone interact. energy: -1.624 local terms energy: -339.246778 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1095.865600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.865600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.432597 (E_RNA) where: Base-Base interactions energy: -765.669 where: short stacking energy: -326.598 Base-Backbone interact. energy: -2.379 local terms energy: -331.384728 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1046.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.935016 (E_RNA) where: Base-Base interactions energy: -744.886 where: short stacking energy: -309.282 Base-Backbone interact. energy: -0.973 local terms energy: -305.075798 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -85.241 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1041.943746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.081893 (E_RNA) where: Base-Base interactions energy: -728.724 where: short stacking energy: -312.391 Base-Backbone interact. energy: -0.778 local terms energy: -313.580238 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -987.392413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.392413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.035266 (E_RNA) where: Base-Base interactions energy: -685.827 where: short stacking energy: -290.647 Base-Backbone interact. energy: -1.204 local terms energy: -307.004607 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -86.289 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -950.180339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.180339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.487219 (E_RNA) where: Base-Base interactions energy: -674.568 where: short stacking energy: -275.699 Base-Backbone interact. energy: -0.671 local terms energy: -283.247641 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: 8.307 (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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -885.464298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.464298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.993164 (E_RNA) where: Base-Base interactions energy: -631.117 where: short stacking energy: -269.068 Base-Backbone interact. energy: -0.535 local terms energy: -265.340342 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -937.051769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.051769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.003736 (E_RNA) where: Base-Base interactions energy: -650.757 where: short stacking energy: -278.211 Base-Backbone interact. energy: -0.538 local terms energy: -287.708863 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -82.543 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -866.553141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.553141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.981512 (E_RNA) where: Base-Base interactions energy: -630.970 where: short stacking energy: -262.491 Base-Backbone interact. energy: 0.296 local terms energy: -262.307591 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: 26.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -747.931450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.931450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.033615 (E_RNA) where: Base-Base interactions energy: -538.589 where: short stacking energy: -225.288 Base-Backbone interact. energy: 1.789 local terms energy: -224.233831 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 13.102 (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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1093.860593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.860593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.933388 (E_RNA) where: Base-Base interactions energy: -768.434 where: short stacking energy: -328.828 Base-Backbone interact. energy: -0.746 local terms energy: -325.752853 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -92.324 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1090.205274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.205274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.485352 (E_RNA) where: Base-Base interactions energy: -749.660 where: short stacking energy: -327.406 Base-Backbone interact. energy: -1.773 local terms energy: -343.053233 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -72.693 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -98.373 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1063.870381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.870381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.095890 (E_RNA) where: Base-Base interactions energy: -747.325 where: short stacking energy: -311.285 Base-Backbone interact. energy: 2.758 local terms energy: -320.528842 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1017.413526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.413526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.542760 (E_RNA) where: Base-Base interactions energy: -708.082 where: short stacking energy: -305.757 Base-Backbone interact. energy: -0.677 local terms energy: -312.783277 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -986.566328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.566328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.439939 (E_RNA) where: Base-Base interactions energy: -695.843 where: short stacking energy: -289.652 Base-Backbone interact. energy: -0.586 local terms energy: -300.010748 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -82.997 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -939.623417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.623417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.419766 (E_RNA) where: Base-Base interactions energy: -658.686 where: short stacking energy: -279.838 Base-Backbone interact. energy: -1.761 local terms energy: -287.973326 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -885.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.506280 (E_RNA) where: Base-Base interactions energy: -618.799 where: short stacking energy: -259.806 Base-Backbone interact. energy: -0.653 local terms energy: -272.054295 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -70.134 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -943.627590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.627590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.172439 (E_RNA) where: Base-Base interactions energy: -686.073 where: short stacking energy: -284.750 Base-Backbone interact. energy: 2.440 local terms energy: -266.539314 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -836.247054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.247054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.232566 (E_RNA) where: Base-Base interactions energy: -598.979 where: short stacking energy: -235.337 Base-Backbone interact. energy: 0.213 local terms energy: -258.466655 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: 20.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -789.432885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.432885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.630019 (E_RNA) where: Base-Base interactions energy: -548.875 where: short stacking energy: -226.087 Base-Backbone interact. energy: -1.178 local terms energy: -251.577300 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 12.197 (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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1127.145182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.090872 (E_RNA) where: Base-Base interactions energy: -794.690 where: short stacking energy: -345.053 Base-Backbone interact. energy: -0.636 local terms energy: -333.764624 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1076.970988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.970988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.494643 (E_RNA) where: Base-Base interactions energy: -755.394 where: short stacking energy: -326.009 Base-Backbone interact. energy: -0.774 local terms energy: -321.325934 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1036.499318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.499318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.114239 (E_RNA) where: Base-Base interactions energy: -733.373 where: short stacking energy: -303.130 Base-Backbone interact. energy: -2.471 local terms energy: -303.269789 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -93.081 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1017.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.356260 (E_RNA) where: Base-Base interactions energy: -707.114 where: short stacking energy: -315.592 Base-Backbone interact. energy: -0.886 local terms energy: -315.356323 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -94.982 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1004.607378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.607378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.372066 (E_RNA) where: Base-Base interactions energy: -707.885 where: short stacking energy: -293.168 Base-Backbone interact. energy: -2.664 local terms energy: -294.823279 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -957.766747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.766747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.856259 (E_RNA) where: Base-Base interactions energy: -668.231 where: short stacking energy: -292.486 Base-Backbone interact. energy: -0.652 local terms energy: -290.973112 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -85.103 Dist. restrs. and SS energy: 2.090 (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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -889.867749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.867749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.164314 (E_RNA) where: Base-Base interactions energy: -641.818 where: short stacking energy: -268.734 Base-Backbone interact. energy: -0.953 local terms energy: -258.393929 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -76.249 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -944.575416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.575416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.968643 (E_RNA) where: Base-Base interactions energy: -677.674 where: short stacking energy: -280.353 Base-Backbone interact. energy: -1.424 local terms energy: -266.870230 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -876.398961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.398961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.404745 (E_RNA) where: Base-Base interactions energy: -615.304 where: short stacking energy: -273.505 Base-Backbone interact. energy: -1.696 local terms energy: -273.404837 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -87.616 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -826.317262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.317262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.579864 (E_RNA) where: Base-Base interactions energy: -585.102 where: short stacking energy: -249.302 Base-Backbone interact. energy: -2.189 local terms energy: -251.288511 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 12.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1110.699987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.699987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.907317 (E_RNA) where: Base-Base interactions energy: -776.059 where: short stacking energy: -343.869 Base-Backbone interact. energy: -1.336 local terms energy: -335.512538 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -101.886 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1098.146089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.146089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.863243 (E_RNA) where: Base-Base interactions energy: -764.899 where: short stacking energy: -326.434 Base-Backbone interact. energy: -0.654 local terms energy: -336.310969 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1051.797121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.797121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.153057 (E_RNA) where: Base-Base interactions energy: -747.641 where: short stacking energy: -302.186 Base-Backbone interact. energy: -0.607 local terms energy: -305.905151 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: 2.356 (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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1012.544450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.544450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.000580 (E_RNA) where: Base-Base interactions energy: -702.719 where: short stacking energy: -297.486 Base-Backbone interact. energy: -1.635 local terms energy: -312.646410 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -97.521 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -997.816237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.816237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.775729 (E_RNA) where: Base-Base interactions energy: -698.877 where: short stacking energy: -295.109 Base-Backbone interact. energy: -1.019 local terms energy: -301.879961 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -976.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.647178 (E_RNA) where: Base-Base interactions energy: -687.721 where: short stacking energy: -277.194 Base-Backbone interact. energy: -0.624 local terms energy: -292.302504 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -83.945 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -984.398630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.398630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.932043 (E_RNA) where: Base-Base interactions energy: -685.255 where: short stacking energy: -290.770 Base-Backbone interact. energy: -0.593 local terms energy: -302.084241 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -91.823 Dist. restrs. and SS energy: 3.533 (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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -915.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.570460 (E_RNA) where: Base-Base interactions energy: -638.915 where: short stacking energy: -269.283 Base-Backbone interact. energy: -0.524 local terms energy: -282.131289 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -87.242 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -826.508627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.508627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.336698 (E_RNA) where: Base-Base interactions energy: -583.792 where: short stacking energy: -227.583 Base-Backbone interact. energy: 6.669 local terms energy: -256.213863 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -834.762238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.762238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.314616 (E_RNA) where: Base-Base interactions energy: -593.168 where: short stacking energy: -245.655 Base-Backbone interact. energy: 3.973 local terms energy: -263.119993 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 17.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1110.684107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.684107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.650662 (E_RNA) where: Base-Base interactions energy: -774.022 where: short stacking energy: -333.798 Base-Backbone interact. energy: -0.989 local terms energy: -339.639732 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -100.589 Dist. restrs. and SS energy: 3.967 (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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1077.929240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.929240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.291919 (E_RNA) where: Base-Base interactions energy: -758.577 where: short stacking energy: -320.898 Base-Backbone interact. energy: -1.871 local terms energy: -319.843520 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -88.231 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1025.392059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.392059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.464654 (E_RNA) where: Base-Base interactions energy: -715.976 where: short stacking energy: -292.714 Base-Backbone interact. energy: -0.849 local terms energy: -311.640552 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -991.753402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.753402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.440649 (E_RNA) where: Base-Base interactions energy: -686.071 where: short stacking energy: -282.421 Base-Backbone interact. energy: -0.889 local terms energy: -310.480484 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -85.837 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -986.417724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.417724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.611409 (E_RNA) where: Base-Base interactions energy: -692.494 where: short stacking energy: -284.726 Base-Backbone interact. energy: -2.620 local terms energy: -295.497535 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -81.502 Dist. restrs. and SS energy: 4.194 (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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -987.575280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.575280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.908257 (E_RNA) where: Base-Base interactions energy: -701.769 where: short stacking energy: -290.247 Base-Backbone interact. energy: -1.021 local terms energy: -286.117425 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -87.371 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -949.355607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.355607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.256629 (E_RNA) where: Base-Base interactions energy: -653.398 where: short stacking energy: -283.631 Base-Backbone interact. energy: -2.509 local terms energy: -296.349504 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -85.058 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -922.140807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.140807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.227426 (E_RNA) where: Base-Base interactions energy: -642.662 where: short stacking energy: -278.954 Base-Backbone interact. energy: 0.294 local terms energy: -282.859502 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -80.231 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -832.863490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.863490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.816352 (E_RNA) where: Base-Base interactions energy: -557.647 where: short stacking energy: -232.369 Base-Backbone interact. energy: -1.032 local terms energy: -285.137112 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: 10.953 (S_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: 53 Temperature: 1.350000 Total energy: -766.724732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.724732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.915604 (E_RNA) where: Base-Base interactions energy: -540.929 where: short stacking energy: -223.238 Base-Backbone interact. energy: -1.634 local terms energy: -243.352730 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 19.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1117.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.814919 (E_RNA) where: Base-Base interactions energy: -794.899 where: short stacking energy: -341.600 Base-Backbone interact. energy: 0.063 local terms energy: -324.978159 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1066.552918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.552918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.784928 (E_RNA) where: Base-Base interactions energy: -749.658 where: short stacking energy: -313.439 Base-Backbone interact. energy: -0.834 local terms energy: -317.293103 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1035.082484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.082484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.054966 (E_RNA) where: Base-Base interactions energy: -732.269 where: short stacking energy: -304.511 Base-Backbone interact. energy: -0.917 local terms energy: -306.868755 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -85.719 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -998.290341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.290341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.479267 (E_RNA) where: Base-Base interactions energy: -713.321 where: short stacking energy: -298.700 Base-Backbone interact. energy: -1.196 local terms energy: -291.961811 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -91.242 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1027.849433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.849433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.926708 (E_RNA) where: Base-Base interactions energy: -735.094 where: short stacking energy: -328.440 Base-Backbone interact. energy: -1.086 local terms energy: -292.746998 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -94.353 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -955.733795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.733795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.770526 (E_RNA) where: Base-Base interactions energy: -669.472 where: short stacking energy: -271.057 Base-Backbone interact. energy: 0.064 local terms energy: -288.362107 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -80.196 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -983.753358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.753358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.780653 (E_RNA) where: Base-Base interactions energy: -686.852 where: short stacking energy: -292.813 Base-Backbone interact. energy: -1.142 local terms energy: -301.787352 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -93.957 Dist. restrs. and SS energy: 6.027 (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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -897.137006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.137006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.737492 (E_RNA) where: Base-Base interactions energy: -611.504 where: short stacking energy: -251.003 Base-Backbone interact. energy: -0.193 local terms energy: -289.040164 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -827.207131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.207131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.409134 (E_RNA) where: Base-Base interactions energy: -558.781 where: short stacking energy: -248.395 Base-Backbone interact. energy: -2.333 local terms energy: -275.295371 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -75.637 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: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -849.446186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.446186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.330375 (E_RNA) where: Base-Base interactions energy: -590.730 where: short stacking energy: -238.626 Base-Backbone interact. energy: -0.155 local terms energy: -278.445067 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: 19.884 (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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1107.230192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.274807 (E_RNA) where: Base-Base interactions energy: -796.345 where: short stacking energy: -332.758 Base-Backbone interact. energy: -1.117 local terms energy: -312.811965 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -89.950 Dist. restrs. and SS energy: 3.045 (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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1073.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.099893 (E_RNA) where: Base-Base interactions energy: -751.665 where: short stacking energy: -319.230 Base-Backbone interact. energy: -0.822 local terms energy: -322.612577 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -90.183 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1052.555758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.555758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.607441 (E_RNA) where: Base-Base interactions energy: -751.953 where: short stacking energy: -312.729 Base-Backbone interact. energy: 2.276 local terms energy: -305.929896 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -70.690 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 3.052 (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: 55 Temperature: 1.050000 Total energy: -1046.298472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.298472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.135396 (E_RNA) where: Base-Base interactions energy: -746.731 where: short stacking energy: -310.692 Base-Backbone interact. energy: -0.595 local terms energy: -301.809146 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -990.519466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.519466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.743116 (E_RNA) where: Base-Base interactions energy: -667.387 where: short stacking energy: -298.060 Base-Backbone interact. energy: -0.382 local terms energy: -328.974044 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -95.899 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -966.751865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.751865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.556547 (E_RNA) where: Base-Base interactions energy: -664.875 where: short stacking energy: -290.614 Base-Backbone interact. energy: -1.259 local terms energy: -305.422360 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -87.763 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -954.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.180892 (E_RNA) where: Base-Base interactions energy: -688.338 where: short stacking energy: -271.559 Base-Backbone interact. energy: 1.830 local terms energy: -272.673435 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -79.938 Dist. restrs. and SS energy: 5.045 (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: 55 Temperature: 1.250000 Total energy: -910.624391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.624391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.818458 (E_RNA) where: Base-Base interactions energy: -645.854 where: short stacking energy: -262.462 Base-Backbone interact. energy: 0.022 local terms energy: -275.986478 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -835.564187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.564187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.087173 (E_RNA) where: Base-Base interactions energy: -584.604 where: short stacking energy: -241.802 Base-Backbone interact. energy: 0.121 local terms energy: -259.604875 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -836.552101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.552101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.394752 (E_RNA) where: Base-Base interactions energy: -613.305 where: short stacking energy: -258.238 Base-Backbone interact. energy: -0.755 local terms energy: -241.334834 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: 18.843 (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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1113.809357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.746473 (E_RNA) where: Base-Base interactions energy: -788.533 where: short stacking energy: -328.989 Base-Backbone interact. energy: -0.248 local terms energy: -326.965531 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -102.432 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1111.892390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.892390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.675251 (E_RNA) where: Base-Base interactions energy: -770.977 where: short stacking energy: -339.381 Base-Backbone interact. energy: -0.893 local terms energy: -343.805034 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -76.577 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -103.577 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1088.677370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.677370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.057578 (E_RNA) where: Base-Base interactions energy: -751.900 where: short stacking energy: -314.346 Base-Backbone interact. energy: -0.837 local terms energy: -338.320653 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -102.727 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1036.051505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.051505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.247081 (E_RNA) where: Base-Base interactions energy: -734.060 where: short stacking energy: -318.629 Base-Backbone interact. energy: 2.299 local terms energy: -309.485476 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -85.030 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -988.053883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.053883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.538712 (E_RNA) where: Base-Base interactions energy: -705.409 where: short stacking energy: -290.899 Base-Backbone interact. energy: -2.264 local terms energy: -287.865512 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 7.485 (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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -961.221165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.221165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.865602 (E_RNA) where: Base-Base interactions energy: -687.993 where: short stacking energy: -297.186 Base-Backbone interact. energy: -0.061 local terms energy: -275.811491 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -960.736180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.736180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.400767 (E_RNA) where: Base-Base interactions energy: -660.971 where: short stacking energy: -266.559 Base-Backbone interact. energy: -1.444 local terms energy: -302.985250 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -77.206 Dist. restrs. and SS energy: 4.665 (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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -925.627108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.627108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.242978 (E_RNA) where: Base-Base interactions energy: -639.955 where: short stacking energy: -273.003 Base-Backbone interact. energy: -0.143 local terms energy: -292.144984 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -871.773914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.773914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.513000 (E_RNA) where: Base-Base interactions energy: -621.891 where: short stacking energy: -276.912 Base-Backbone interact. energy: -0.013 local terms energy: -267.609353 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -87.473 Dist. restrs. and SS energy: 17.739 (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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -815.497534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.497534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.464879 (E_RNA) where: Base-Base interactions energy: -568.294 where: short stacking energy: -231.634 Base-Backbone interact. energy: -0.112 local terms energy: -252.058204 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -67.224 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: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1131.191289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.191289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.755604 (E_RNA) where: Base-Base interactions energy: -785.173 where: short stacking energy: -339.618 Base-Backbone interact. energy: -0.646 local terms energy: -348.937051 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1110.858504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.858504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.019059 (E_RNA) where: Base-Base interactions energy: -762.862 where: short stacking energy: -341.931 Base-Backbone interact. energy: -1.628 local terms energy: -349.528641 where: bonds (distance) C4'-P energy: -63.863 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -72.566 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -100.890 Dist. restrs. and SS energy: 3.161 (S_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: 57 Temperature: 1.000000 Total energy: -1100.521270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.521270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.796025 (E_RNA) where: Base-Base interactions energy: -767.276 where: short stacking energy: -338.928 Base-Backbone interact. energy: -1.541 local terms energy: -334.978970 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -104.459 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: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1034.641479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.641479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.429433 (E_RNA) where: Base-Base interactions energy: -719.633 where: short stacking energy: -305.433 Base-Backbone interact. energy: 1.433 local terms energy: -318.228889 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -989.497565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.497565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.749751 (E_RNA) where: Base-Base interactions energy: -691.505 where: short stacking energy: -287.388 Base-Backbone interact. energy: -0.928 local terms energy: -302.316836 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -83.530 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -956.836187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.836187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.027037 (E_RNA) where: Base-Base interactions energy: -678.525 where: short stacking energy: -271.564 Base-Backbone interact. energy: -0.157 local terms energy: -280.344701 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 2.191 (S_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: 57 Temperature: 1.200000 Total energy: -950.096342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.096342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.995305 (E_RNA) where: Base-Base interactions energy: -671.373 where: short stacking energy: -286.555 Base-Backbone interact. energy: -1.005 local terms energy: -282.617629 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -82.513 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -916.311337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.311337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.494907 (E_RNA) where: Base-Base interactions energy: -638.967 where: short stacking energy: -269.030 Base-Backbone interact. energy: 0.545 local terms energy: -280.072253 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -910.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.756873 (E_RNA) where: Base-Base interactions energy: -629.683 where: short stacking energy: -281.061 Base-Backbone interact. energy: -1.261 local terms energy: -297.812730 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -89.669 Dist. restrs. and SS energy: 18.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -860.532489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.532489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.999771 (E_RNA) where: Base-Base interactions energy: -626.793 where: short stacking energy: -253.281 Base-Backbone interact. energy: 0.733 local terms energy: -243.940152 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -70.023 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1116.915527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.915527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.705685 (E_RNA) where: Base-Base interactions energy: -779.323 where: short stacking energy: -329.070 Base-Backbone interact. energy: -0.788 local terms energy: -338.594603 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -98.586 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1101.241355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.241355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.977608 (E_RNA) where: Base-Base interactions energy: -779.587 where: short stacking energy: -331.648 Base-Backbone interact. energy: 3.476 local terms energy: -327.866661 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -68.060 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: 2.736 (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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1084.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.099174 (E_RNA) where: Base-Base interactions energy: -765.737 where: short stacking energy: -321.899 Base-Backbone interact. energy: -0.238 local terms energy: -321.123749 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -100.059 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1002.466435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.466435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.682147 (E_RNA) where: Base-Base interactions energy: -696.669 where: short stacking energy: -303.201 Base-Backbone interact. energy: -0.776 local terms energy: -308.237393 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -82.630 Dist. restrs. and SS energy: 3.216 (S_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: 58 Temperature: 1.100000 Total energy: -991.420106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.420106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.417513 (E_RNA) where: Base-Base interactions energy: -694.398 where: short stacking energy: -292.442 Base-Backbone interact. energy: 1.106 local terms energy: -300.125451 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -84.705 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -956.207315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.207315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.575990 (E_RNA) where: Base-Base interactions energy: -662.504 where: short stacking energy: -275.880 Base-Backbone interact. energy: -1.042 local terms energy: -299.029923 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -970.534898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.534898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.622283 (E_RNA) where: Base-Base interactions energy: -693.261 where: short stacking energy: -299.434 Base-Backbone interact. energy: -1.445 local terms energy: -276.917196 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -943.325753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.325753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.228610 (E_RNA) where: Base-Base interactions energy: -654.845 where: short stacking energy: -268.045 Base-Backbone interact. energy: -0.302 local terms energy: -292.081223 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -84.566 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -892.757380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.757380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.533592 (E_RNA) where: Base-Base interactions energy: -626.084 where: short stacking energy: -258.664 Base-Backbone interact. energy: -1.438 local terms energy: -285.011927 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 19.776 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -827.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.458263 (E_RNA) where: Base-Base interactions energy: -590.246 where: short stacking energy: -248.699 Base-Backbone interact. energy: 0.816 local terms energy: -245.028953 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1101.035147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.035147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.458177 (E_RNA) where: Base-Base interactions energy: -756.098 where: short stacking energy: -316.696 Base-Backbone interact. energy: -2.298 local terms energy: -345.062801 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -53.651 tors. eta vs tors. theta energy: -99.659 Dist. restrs. and SS energy: 2.423 (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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1081.035992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.035992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.696071 (E_RNA) where: Base-Base interactions energy: -765.277 where: short stacking energy: -330.425 Base-Backbone interact. energy: -0.278 local terms energy: -319.141790 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1097.093446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.093446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.322189 (E_RNA) where: Base-Base interactions energy: -774.609 where: short stacking energy: -328.645 Base-Backbone interact. energy: -0.597 local terms energy: -324.116088 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -95.068 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1029.525221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.525221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.931449 (E_RNA) where: Base-Base interactions energy: -714.612 where: short stacking energy: -300.052 Base-Backbone interact. energy: -1.575 local terms energy: -314.744919 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -86.737 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -993.278482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.278482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.050811 (E_RNA) where: Base-Base interactions energy: -686.816 where: short stacking energy: -295.780 Base-Backbone interact. energy: 0.018 local terms energy: -309.252676 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -977.316395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.316395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.337192 (E_RNA) where: Base-Base interactions energy: -678.899 where: short stacking energy: -277.168 Base-Backbone interact. energy: -3.510 local terms energy: -295.928514 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -936.110954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.110954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.695326 (E_RNA) where: Base-Base interactions energy: -659.222 where: short stacking energy: -287.591 Base-Backbone interact. energy: -0.505 local terms energy: -283.967987 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -943.239901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.239901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.161012 (E_RNA) where: Base-Base interactions energy: -647.795 where: short stacking energy: -279.946 Base-Backbone interact. energy: -0.848 local terms energy: -298.517932 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -879.743934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.743934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.630443 (E_RNA) where: Base-Base interactions energy: -627.986 where: short stacking energy: -260.369 Base-Backbone interact. energy: 0.470 local terms energy: -267.114782 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -814.106289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.106289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.738696 (E_RNA) where: Base-Base interactions energy: -565.499 where: short stacking energy: -230.508 Base-Backbone interact. energy: -1.495 local terms energy: -252.744562 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -70.004 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1126.151970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.151970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.015866 (E_RNA) where: Base-Base interactions energy: -775.585 where: short stacking energy: -341.263 Base-Backbone interact. energy: -1.251 local terms energy: -353.180054 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -102.242 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1070.590592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.590592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.272302 (E_RNA) where: Base-Base interactions energy: -738.515 where: short stacking energy: -310.896 Base-Backbone interact. energy: -1.456 local terms energy: -334.300532 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -57.326 tors. eta vs tors. theta energy: -96.500 Dist. restrs. and SS energy: 3.682 (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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1073.556520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.556520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.743842 (E_RNA) where: Base-Base interactions energy: -749.844 where: short stacking energy: -324.093 Base-Backbone interact. energy: -0.186 local terms energy: -326.714450 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -96.121 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1042.376496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.376496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.439165 (E_RNA) where: Base-Base interactions energy: -749.244 where: short stacking energy: -318.981 Base-Backbone interact. energy: -0.206 local terms energy: -295.988970 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -88.079 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1010.551556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.551556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.895319 (E_RNA) where: Base-Base interactions energy: -709.496 where: short stacking energy: -289.017 Base-Backbone interact. energy: -1.214 local terms energy: -303.185516 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -966.762925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.762925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.026952 (E_RNA) where: Base-Base interactions energy: -677.936 where: short stacking energy: -288.999 Base-Backbone interact. energy: 0.355 local terms energy: -295.445963 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: 6.264 (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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -995.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.328372 (E_RNA) where: Base-Base interactions energy: -691.378 where: short stacking energy: -292.857 Base-Backbone interact. energy: -0.652 local terms energy: -306.297781 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -92.787 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -911.950509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.950509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.807405 (E_RNA) where: Base-Base interactions energy: -632.056 where: short stacking energy: -270.300 Base-Backbone interact. energy: 1.099 local terms energy: -286.850635 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -80.598 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -828.916708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.916708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.035312 (E_RNA) where: Base-Base interactions energy: -584.555 where: short stacking energy: -236.995 Base-Backbone interact. energy: -1.003 local terms energy: -267.477372 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 24.119 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -777.971172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.971172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.444856 (E_RNA) where: Base-Base interactions energy: -552.202 where: short stacking energy: -214.729 Base-Backbone interact. energy: -0.347 local terms energy: -232.896361 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -55.631 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1107.489479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.489479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.357977 (E_RNA) where: Base-Base interactions energy: -769.553 where: short stacking energy: -321.524 Base-Backbone interact. energy: -0.747 local terms energy: -340.058030 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -67.527 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -104.139 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1082.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.019999 (E_RNA) where: Base-Base interactions energy: -758.654 where: short stacking energy: -315.961 Base-Backbone interact. energy: -2.543 local terms energy: -323.823179 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -97.952 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1079.635703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.635703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.434918 (E_RNA) where: Base-Base interactions energy: -760.881 where: short stacking energy: -320.064 Base-Backbone interact. energy: -1.141 local terms energy: -320.413479 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: 2.799 (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: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1046.754000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.754000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.415115 (E_RNA) where: Base-Base interactions energy: -755.322 where: short stacking energy: -304.923 Base-Backbone interact. energy: -0.987 local terms energy: -294.105659 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: 3.661 (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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1010.126012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.126012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.411834 (E_RNA) where: Base-Base interactions energy: -709.301 where: short stacking energy: -284.641 Base-Backbone interact. energy: 0.443 local terms energy: -304.553743 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -83.636 Dist. restrs. and SS energy: 3.286 (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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -985.283602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.283602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.682119 (E_RNA) where: Base-Base interactions energy: -695.872 where: short stacking energy: -298.241 Base-Backbone interact. energy: -1.790 local terms energy: -289.020135 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -97.385 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -942.251963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.251963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.628188 (E_RNA) where: Base-Base interactions energy: -662.025 where: short stacking energy: -293.111 Base-Backbone interact. energy: 0.286 local terms energy: -285.889362 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -85.874 Dist. restrs. and SS energy: 5.376 (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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -934.636511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.603859 (E_RNA) where: Base-Base interactions energy: -672.593 where: short stacking energy: -294.608 Base-Backbone interact. energy: -0.641 local terms energy: -285.370352 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -85.297 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -876.381421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.381421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.175437 (E_RNA) where: Base-Base interactions energy: -612.368 where: short stacking energy: -246.134 Base-Backbone interact. energy: 0.586 local terms energy: -271.393831 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -77.824 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -764.162529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.162529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.171717 (E_RNA) where: Base-Base interactions energy: -533.972 where: short stacking energy: -232.478 Base-Backbone interact. energy: 4.327 local terms energy: -245.526216 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1118.949449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.949449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.654273 (E_RNA) where: Base-Base interactions energy: -770.043 where: short stacking energy: -348.971 Base-Backbone interact. energy: -1.850 local terms energy: -349.761510 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -101.940 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1089.515613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.515613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.304753 (E_RNA) where: Base-Base interactions energy: -769.364 where: short stacking energy: -326.011 Base-Backbone interact. energy: -0.053 local terms energy: -322.887981 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -67.349 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1079.523674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.523674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.553214 (E_RNA) where: Base-Base interactions energy: -751.029 where: short stacking energy: -313.355 Base-Backbone interact. energy: -0.819 local terms energy: -330.704388 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -96.438 Dist. restrs. and SS energy: 3.030 (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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1025.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.249468 (E_RNA) where: Base-Base interactions energy: -726.747 where: short stacking energy: -304.749 Base-Backbone interact. energy: -2.047 local terms energy: -298.455274 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -86.331 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -993.432654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.432654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.133429 (E_RNA) where: Base-Base interactions energy: -696.253 where: short stacking energy: -312.923 Base-Backbone interact. energy: -0.367 local terms energy: -304.513943 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -967.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.053237 (E_RNA) where: Base-Base interactions energy: -675.753 where: short stacking energy: -278.379 Base-Backbone interact. energy: -0.566 local terms energy: -297.734307 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -953.025557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.025557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.246506 (E_RNA) where: Base-Base interactions energy: -663.111 where: short stacking energy: -291.154 Base-Backbone interact. energy: -1.682 local terms energy: -294.453522 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: 6.221 (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: 62 Temperature: 1.250000 Total energy: -897.187688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.187688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.017807 (E_RNA) where: Base-Base interactions energy: -639.965 where: short stacking energy: -274.047 Base-Backbone interact. energy: 2.196 local terms energy: -278.248790 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 18.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -871.252067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.252067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.146159 (E_RNA) where: Base-Base interactions energy: -623.148 where: short stacking energy: -260.287 Base-Backbone interact. energy: 0.659 local terms energy: -255.656488 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -797.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.633100 (E_RNA) where: Base-Base interactions energy: -597.695 where: short stacking energy: -228.914 Base-Backbone interact. energy: 0.342 local terms energy: -206.280158 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 5.886 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1126.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.791707 (E_RNA) where: Base-Base interactions energy: -785.650 where: short stacking energy: -341.268 Base-Backbone interact. energy: -1.116 local terms energy: -343.025738 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -99.962 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1071.863751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.863751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.806708 (E_RNA) where: Base-Base interactions energy: -747.599 where: short stacking energy: -324.756 Base-Backbone interact. energy: 0.790 local terms energy: -327.997304 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -97.272 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1085.621388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.621388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.957856 (E_RNA) where: Base-Base interactions energy: -746.973 where: short stacking energy: -310.947 Base-Backbone interact. energy: -2.475 local terms energy: -339.509996 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -96.227 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1024.589697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.589697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.344629 (E_RNA) where: Base-Base interactions energy: -704.969 where: short stacking energy: -282.242 Base-Backbone interact. energy: 1.154 local terms energy: -322.529614 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -92.852 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -992.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.942550 (E_RNA) where: Base-Base interactions energy: -697.712 where: short stacking energy: -282.327 Base-Backbone interact. energy: 0.705 local terms energy: -295.935661 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -86.112 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -990.040867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.040867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.107463 (E_RNA) where: Base-Base interactions energy: -701.248 where: short stacking energy: -291.000 Base-Backbone interact. energy: -0.372 local terms energy: -291.486861 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -928.810991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.810991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.910064 (E_RNA) where: Base-Base interactions energy: -650.633 where: short stacking energy: -268.488 Base-Backbone interact. energy: -1.351 local terms energy: -283.925948 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -83.126 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -886.040778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.410937 (E_RNA) where: Base-Base interactions energy: -635.661 where: short stacking energy: -275.841 Base-Backbone interact. energy: 0.622 local terms energy: -256.372157 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -931.502458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.502458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.271013 (E_RNA) where: Base-Base interactions energy: -664.871 where: short stacking energy: -284.741 Base-Backbone interact. energy: -0.584 local terms energy: -282.816733 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -90.295 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -773.789143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.789143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.325490 (E_RNA) where: Base-Base interactions energy: -516.282 where: short stacking energy: -213.227 Base-Backbone interact. energy: -1.427 local terms energy: -262.616778 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: 6.536 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1102.949566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.949566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.565634 (E_RNA) where: Base-Base interactions energy: -774.342 where: short stacking energy: -332.426 Base-Backbone interact. energy: 0.843 local terms energy: -333.066728 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1113.119978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.119978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.759392 (E_RNA) where: Base-Base interactions energy: -779.170 where: short stacking energy: -331.568 Base-Backbone interact. energy: -0.155 local terms energy: -337.434505 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -102.052 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1081.950948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.950948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.094240 (E_RNA) where: Base-Base interactions energy: -754.175 where: short stacking energy: -305.718 Base-Backbone interact. energy: -0.730 local terms energy: -328.189854 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -94.295 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1026.680306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.680306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.544426 (E_RNA) where: Base-Base interactions energy: -723.564 where: short stacking energy: -306.128 Base-Backbone interact. energy: 1.158 local terms energy: -308.137981 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -88.208 Dist. restrs. and SS energy: 3.864 (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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1017.625851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.625851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.129348 (E_RNA) where: Base-Base interactions energy: -730.757 where: short stacking energy: -288.526 Base-Backbone interact. energy: 2.708 local terms energy: -293.081038 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -81.115 Dist. restrs. and SS energy: 3.503 (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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -983.971356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.971356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.533193 (E_RNA) where: Base-Base interactions energy: -681.939 where: short stacking energy: -294.561 Base-Backbone interact. energy: -0.173 local terms energy: -305.421623 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -961.102405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.102405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.938665 (E_RNA) where: Base-Base interactions energy: -673.902 where: short stacking energy: -285.441 Base-Backbone interact. energy: -0.805 local terms energy: -294.231965 where: bonds (distance) C4'-P energy: -66.144 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -85.188 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -920.957138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.957138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.899879 (E_RNA) where: Base-Base interactions energy: -635.390 where: short stacking energy: -255.072 Base-Backbone interact. energy: 1.970 local terms energy: -290.480219 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: 2.943 (S_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: 64 Temperature: 1.300000 Total energy: -927.352663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.352663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.205300 (E_RNA) where: Base-Base interactions energy: -678.687 where: short stacking energy: -288.359 Base-Backbone interact. energy: -0.416 local terms energy: -269.101529 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: 20.853 (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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -786.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.898722 (E_RNA) where: Base-Base interactions energy: -559.876 where: short stacking energy: -235.223 Base-Backbone interact. energy: -1.880 local terms energy: -233.142566 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1109.374403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.374403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.204588 (E_RNA) where: Base-Base interactions energy: -779.999 where: short stacking energy: -325.723 Base-Backbone interact. energy: -0.274 local terms energy: -330.931661 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1105.996989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.996989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.650216 (E_RNA) where: Base-Base interactions energy: -770.108 where: short stacking energy: -336.856 Base-Backbone interact. energy: -0.669 local terms energy: -337.872622 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -104.560 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1082.395978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.395978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.023740 (E_RNA) where: Base-Base interactions energy: -757.325 where: short stacking energy: -332.863 Base-Backbone interact. energy: -0.955 local terms energy: -324.743993 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -95.679 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1044.989988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.989988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.823752 (E_RNA) where: Base-Base interactions energy: -742.908 where: short stacking energy: -313.692 Base-Backbone interact. energy: -1.152 local terms energy: -301.764264 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -88.552 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -973.966107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.966107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.018771 (E_RNA) where: Base-Base interactions energy: -668.761 where: short stacking energy: -267.256 Base-Backbone interact. energy: 0.715 local terms energy: -309.972547 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -81.838 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -978.763096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.763096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.842003 (E_RNA) where: Base-Base interactions energy: -685.386 where: short stacking energy: -311.693 Base-Backbone interact. energy: -1.132 local terms energy: -294.324858 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -94.938 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -962.656721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.656721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.555990 (E_RNA) where: Base-Base interactions energy: -693.394 where: short stacking energy: -286.640 Base-Backbone interact. energy: 0.727 local terms energy: -271.888164 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -86.600 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -917.957594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.957594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.823555 (E_RNA) where: Base-Base interactions energy: -626.270 where: short stacking energy: -277.739 Base-Backbone interact. energy: -1.496 local terms energy: -305.057167 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -90.514 Dist. restrs. and SS energy: 14.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -882.025678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.025678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.866478 (E_RNA) where: Base-Base interactions energy: -613.770 where: short stacking energy: -243.468 Base-Backbone interact. energy: -1.285 local terms energy: -270.811756 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -863.516388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.516388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.172456 (E_RNA) where: Base-Base interactions energy: -608.883 where: short stacking energy: -252.674 Base-Backbone interact. energy: 1.644 local terms energy: -259.933570 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 3.656 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1107.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.121242 (E_RNA) where: Base-Base interactions energy: -773.004 where: short stacking energy: -335.700 Base-Backbone interact. energy: 1.092 local terms energy: -338.209274 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -73.538 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -100.333 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1098.186065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.186065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.670071 (E_RNA) where: Base-Base interactions energy: -767.852 where: short stacking energy: -323.714 Base-Backbone interact. energy: -1.030 local terms energy: -331.787314 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -102.449 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1074.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.012977 (E_RNA) where: Base-Base interactions energy: -738.788 where: short stacking energy: -320.592 Base-Backbone interact. energy: -0.726 local terms energy: -336.498988 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -96.895 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1046.327414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.327414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.506833 (E_RNA) where: Base-Base interactions energy: -742.978 where: short stacking energy: -315.169 Base-Backbone interact. energy: -0.244 local terms energy: -306.284923 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -92.273 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -998.005876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.005876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.853982 (E_RNA) where: Base-Base interactions energy: -722.000 where: short stacking energy: -301.062 Base-Backbone interact. energy: -0.824 local terms energy: -279.030352 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -83.180 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -994.346762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.346762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.745520 (E_RNA) where: Base-Base interactions energy: -692.417 where: short stacking energy: -299.314 Base-Backbone interact. energy: -1.144 local terms energy: -307.183891 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -87.717 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -955.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.717139 (E_RNA) where: Base-Base interactions energy: -680.054 where: short stacking energy: -290.975 Base-Backbone interact. energy: 2.313 local terms energy: -278.975755 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -93.280 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -921.137228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.137228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.972994 (E_RNA) where: Base-Base interactions energy: -663.376 where: short stacking energy: -270.920 Base-Backbone interact. energy: -0.060 local terms energy: -277.536739 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 19.836 (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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -913.920420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.920420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.467699 (E_RNA) where: Base-Base interactions energy: -632.911 where: short stacking energy: -259.482 Base-Backbone interact. energy: 0.818 local terms energy: -285.374002 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -856.470020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.470020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.428658 (E_RNA) where: Base-Base interactions energy: -594.910 where: short stacking energy: -245.647 Base-Backbone interact. energy: -0.956 local terms energy: -264.562591 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1125.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.253942 (E_RNA) where: Base-Base interactions energy: -778.763 where: short stacking energy: -337.047 Base-Backbone interact. energy: -0.593 local terms energy: -348.897231 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -105.174 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1101.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.704887 (E_RNA) where: Base-Base interactions energy: -774.326 where: short stacking energy: -337.225 Base-Backbone interact. energy: -0.413 local terms energy: -328.966341 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -101.267 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1062.260984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.260984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.113062 (E_RNA) where: Base-Base interactions energy: -737.663 where: short stacking energy: -316.878 Base-Backbone interact. energy: -1.539 local terms energy: -326.911377 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1011.551183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.551183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.077725 (E_RNA) where: Base-Base interactions energy: -711.212 where: short stacking energy: -289.518 Base-Backbone interact. energy: -1.488 local terms energy: -301.377886 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -61.664 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -81.231 Dist. restrs. and SS energy: 2.527 (S_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: 67 Temperature: 1.100000 Total energy: -1029.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.914420 (E_RNA) where: Base-Base interactions energy: -731.559 where: short stacking energy: -307.575 Base-Backbone interact. energy: -0.296 local terms energy: -299.059107 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -985.324583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.324583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.568262 (E_RNA) where: Base-Base interactions energy: -693.703 where: short stacking energy: -285.572 Base-Backbone interact. energy: 0.266 local terms energy: -293.131496 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -963.488579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.488579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.438269 (E_RNA) where: Base-Base interactions energy: -673.748 where: short stacking energy: -274.328 Base-Backbone interact. energy: 0.329 local terms energy: -294.018993 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -90.534 Dist. restrs. and SS energy: 3.950 (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: 67 Temperature: 1.250000 Total energy: -924.243999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.243999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.475587 (E_RNA) where: Base-Base interactions energy: -649.210 where: short stacking energy: -278.059 Base-Backbone interact. energy: -0.863 local terms energy: -280.402832 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -82.206 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -862.122009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.122009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.957936 (E_RNA) where: Base-Base interactions energy: -623.183 where: short stacking energy: -259.796 Base-Backbone interact. energy: 2.106 local terms energy: -258.881166 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 17.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -853.632379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.632379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.912791 (E_RNA) where: Base-Base interactions energy: -609.497 where: short stacking energy: -238.865 Base-Backbone interact. energy: 0.015 local terms energy: -246.430129 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1116.764527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.764527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.081329 (E_RNA) where: Base-Base interactions energy: -779.029 where: short stacking energy: -331.575 Base-Backbone interact. energy: -0.285 local terms energy: -340.767436 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -102.659 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1095.549659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.549659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.869805 (E_RNA) where: Base-Base interactions energy: -750.513 where: short stacking energy: -327.740 Base-Backbone interact. energy: -0.884 local terms energy: -346.473379 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -101.782 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1091.031279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.031279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.972320 (E_RNA) where: Base-Base interactions energy: -769.425 where: short stacking energy: -318.135 Base-Backbone interact. energy: -0.685 local terms energy: -322.861989 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1028.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.272942 (E_RNA) where: Base-Base interactions energy: -717.700 where: short stacking energy: -309.468 Base-Backbone interact. energy: -0.735 local terms energy: -311.838538 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1025.215255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.215255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.395027 (E_RNA) where: Base-Base interactions energy: -720.997 where: short stacking energy: -301.648 Base-Backbone interact. energy: -1.506 local terms energy: -304.891648 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -86.154 Dist. restrs. and SS energy: 2.180 (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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1000.547788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.547788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.536930 (E_RNA) where: Base-Base interactions energy: -698.108 where: short stacking energy: -303.147 Base-Backbone interact. energy: 0.807 local terms energy: -305.235760 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -90.968 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -971.933317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.933317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.330678 (E_RNA) where: Base-Base interactions energy: -687.345 where: short stacking energy: -279.060 Base-Backbone interact. energy: -1.958 local terms energy: -285.028341 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -86.678 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -935.850129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.850129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.911206 (E_RNA) where: Base-Base interactions energy: -661.416 where: short stacking energy: -274.951 Base-Backbone interact. energy: 2.254 local terms energy: -277.749488 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -886.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.946268 (E_RNA) where: Base-Base interactions energy: -645.297 where: short stacking energy: -264.671 Base-Backbone interact. energy: 3.387 local terms energy: -247.035906 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -851.994884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.994884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.214275 (E_RNA) where: Base-Base interactions energy: -609.980 where: short stacking energy: -258.986 Base-Backbone interact. energy: -1.970 local terms energy: -257.264313 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 17.219 (S_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: 69 Temperature: 0.900000 Total energy: -1123.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.003509 (E_RNA) where: Base-Base interactions energy: -775.327 where: short stacking energy: -330.694 Base-Backbone interact. energy: -0.386 local terms energy: -351.290330 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -65.724 flat angles C4'-P-C4' energy: -72.693 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -97.054 Dist. restrs. and SS energy: 3.152 (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: 69 Temperature: 0.950000 Total energy: -1092.977562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.631568 (E_RNA) where: Base-Base interactions energy: -743.786 where: short stacking energy: -324.257 Base-Backbone interact. energy: -0.825 local terms energy: -351.020555 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -71.302 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -100.209 Dist. restrs. and SS energy: 2.654 (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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1079.393141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.393141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.190241 (E_RNA) where: Base-Base interactions energy: -749.334 where: short stacking energy: -315.107 Base-Backbone interact. energy: -0.514 local terms energy: -332.342412 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -99.290 Dist. restrs. and SS energy: 2.797 (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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1019.859572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.859572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.910417 (E_RNA) where: Base-Base interactions energy: -720.163 where: short stacking energy: -301.242 Base-Backbone interact. energy: -0.280 local terms energy: -300.467250 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1004.910875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.910875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.414259 (E_RNA) where: Base-Base interactions energy: -705.151 where: short stacking energy: -293.030 Base-Backbone interact. energy: -0.896 local terms energy: -300.367451 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -984.232689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.232689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.589643 (E_RNA) where: Base-Base interactions energy: -708.583 where: short stacking energy: -294.323 Base-Backbone interact. energy: 1.723 local terms energy: -280.730194 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: 3.357 (S_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: -976.753709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.753709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.175031 (E_RNA) where: Base-Base interactions energy: -687.750 where: short stacking energy: -292.058 Base-Backbone interact. energy: -1.564 local terms energy: -288.861556 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -86.146 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -902.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.588397 (E_RNA) where: Base-Base interactions energy: -632.901 where: short stacking energy: -264.916 Base-Backbone interact. energy: -1.196 local terms energy: -271.491049 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 2.949 (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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -878.900147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.900147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.501023 (E_RNA) where: Base-Base interactions energy: -620.091 where: short stacking energy: -255.513 Base-Backbone interact. energy: -0.739 local terms energy: -260.671039 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -832.628391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.628391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.431630 (E_RNA) where: Base-Base interactions energy: -590.687 where: short stacking energy: -246.130 Base-Backbone interact. energy: 0.559 local terms energy: -261.303696 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -76.353 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1119.906830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.906830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.508011 (E_RNA) where: Base-Base interactions energy: -779.374 where: short stacking energy: -332.444 Base-Backbone interact. energy: -1.405 local terms energy: -341.728496 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -101.934 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1099.467961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.467961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.218482 (E_RNA) where: Base-Base interactions energy: -772.014 where: short stacking energy: -317.824 Base-Backbone interact. energy: -0.870 local terms energy: -330.333946 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -97.358 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1074.020964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.020964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.857242 (E_RNA) where: Base-Base interactions energy: -755.514 where: short stacking energy: -319.502 Base-Backbone interact. energy: -2.027 local terms energy: -320.316085 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -96.594 Dist. restrs. and SS energy: 3.836 (S_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: 70 Temperature: 1.050000 Total energy: -1012.478631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.478631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.774674 (E_RNA) where: Base-Base interactions energy: -704.115 where: short stacking energy: -302.059 Base-Backbone interact. energy: -1.840 local terms energy: -309.819293 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -85.003 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1028.518060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.543582 (E_RNA) where: Base-Base interactions energy: -705.712 where: short stacking energy: -300.521 Base-Backbone interact. energy: -0.285 local terms energy: -323.547089 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -68.458 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -92.353 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -974.670363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.670363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.758210 (E_RNA) where: Base-Base interactions energy: -694.894 where: short stacking energy: -276.496 Base-Backbone interact. energy: -0.973 local terms energy: -279.890353 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -945.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.643185 (E_RNA) where: Base-Base interactions energy: -666.179 where: short stacking energy: -286.010 Base-Backbone interact. energy: -1.840 local terms energy: -280.623799 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: 3.011 (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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -902.486777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.486777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.316691 (E_RNA) where: Base-Base interactions energy: -633.465 where: short stacking energy: -250.677 Base-Backbone interact. energy: -1.420 local terms energy: -274.431688 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -862.749560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.749560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.622524 (E_RNA) where: Base-Base interactions energy: -609.894 where: short stacking energy: -256.546 Base-Backbone interact. energy: -0.656 local terms energy: -273.072522 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -78.811 Dist. restrs. and SS energy: 20.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -862.245587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.245587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.913786 (E_RNA) where: Base-Base interactions energy: -607.794 where: short stacking energy: -250.641 Base-Backbone interact. energy: -0.857 local terms energy: -257.263393 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1112.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.233161 (E_RNA) where: Base-Base interactions energy: -783.122 where: short stacking energy: -340.085 Base-Backbone interact. energy: 1.300 local terms energy: -332.411547 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -77.924 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -99.746 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1105.223821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.223821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.746039 (E_RNA) where: Base-Base interactions energy: -777.193 where: short stacking energy: -328.550 Base-Backbone interact. energy: -1.028 local terms energy: -329.525622 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -103.585 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1060.168973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.059959 (E_RNA) where: Base-Base interactions energy: -751.593 where: short stacking energy: -319.258 Base-Backbone interact. energy: -1.370 local terms energy: -311.096487 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -95.177 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1037.695380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.695380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.633858 (E_RNA) where: Base-Base interactions energy: -725.880 where: short stacking energy: -308.051 Base-Backbone interact. energy: -0.389 local terms energy: -313.364433 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -88.278 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -995.772286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.772286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.245938 (E_RNA) where: Base-Base interactions energy: -702.283 where: short stacking energy: -298.989 Base-Backbone interact. energy: 3.367 local terms energy: -298.330082 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -983.133857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.133857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.164775 (E_RNA) where: Base-Base interactions energy: -683.529 where: short stacking energy: -280.691 Base-Backbone interact. energy: 0.775 local terms energy: -304.411151 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -966.719487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.719487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.557983 (E_RNA) where: Base-Base interactions energy: -683.378 where: short stacking energy: -289.256 Base-Backbone interact. energy: 5.492 local terms energy: -290.671980 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -883.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.988635 (E_RNA) where: Base-Base interactions energy: -635.430 where: short stacking energy: -276.353 Base-Backbone interact. energy: 1.485 local terms energy: -266.043534 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: 16.419 (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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -892.273092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.273092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.235330 (E_RNA) where: Base-Base interactions energy: -632.593 where: short stacking energy: -261.306 Base-Backbone interact. energy: 1.780 local terms energy: -268.422260 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -81.165 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -872.033802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.033802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.246066 (E_RNA) where: Base-Base interactions energy: -617.801 where: short stacking energy: -256.863 Base-Backbone interact. energy: 0.117 local terms energy: -260.561953 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: 6.212 (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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1105.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.849707 (E_RNA) where: Base-Base interactions energy: -767.770 where: short stacking energy: -326.674 Base-Backbone interact. energy: -2.869 local terms energy: -337.210417 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -100.613 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1102.507532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.507532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.015622 (E_RNA) where: Base-Base interactions energy: -761.207 where: short stacking energy: -320.556 Base-Backbone interact. energy: -0.563 local terms energy: -343.246055 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 2.508 (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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1055.950898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.950898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.732480 (E_RNA) where: Base-Base interactions energy: -738.889 where: short stacking energy: -323.651 Base-Backbone interact. energy: -0.018 local terms energy: -320.825335 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -99.724 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1040.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.351643 (E_RNA) where: Base-Base interactions energy: -742.307 where: short stacking energy: -302.355 Base-Backbone interact. energy: -1.798 local terms energy: -297.246900 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -993.748712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.748712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.333532 (E_RNA) where: Base-Base interactions energy: -713.097 where: short stacking energy: -305.999 Base-Backbone interact. energy: -0.115 local terms energy: -283.121517 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -89.708 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -985.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.567397 (E_RNA) where: Base-Base interactions energy: -691.614 where: short stacking energy: -283.656 Base-Backbone interact. energy: 0.440 local terms energy: -298.393501 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -83.847 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -971.615376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.615376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.453068 (E_RNA) where: Base-Base interactions energy: -691.965 where: short stacking energy: -306.920 Base-Backbone interact. energy: -1.302 local terms energy: -279.186373 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -90.285 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -905.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.666170 (E_RNA) where: Base-Base interactions energy: -642.245 where: short stacking energy: -271.699 Base-Backbone interact. energy: -1.874 local terms energy: -277.547686 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -883.941177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.941177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.655026 (E_RNA) where: Base-Base interactions energy: -635.633 where: short stacking energy: -245.567 Base-Backbone interact. energy: -0.158 local terms energy: -254.863196 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -68.869 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -924.998418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.998418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.962952 (E_RNA) where: Base-Base interactions energy: -657.605 where: short stacking energy: -278.743 Base-Backbone interact. energy: -1.912 local terms energy: -269.445766 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1106.157865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.157865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.373999 (E_RNA) where: Base-Base interactions energy: -766.892 where: short stacking energy: -334.687 Base-Backbone interact. energy: -1.145 local terms energy: -341.336914 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -100.441 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1109.613174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.613174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.594453 (E_RNA) where: Base-Base interactions energy: -764.799 where: short stacking energy: -322.105 Base-Backbone interact. energy: -0.762 local terms energy: -347.032960 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -48.369 tors. eta vs tors. theta energy: -97.474 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1059.445364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.445364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.091440 (E_RNA) where: Base-Base interactions energy: -719.624 where: short stacking energy: -310.905 Base-Backbone interact. energy: 0.029 local terms energy: -344.496245 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -68.338 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -91.162 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. 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: -1041.701915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.701915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.723726 (E_RNA) where: Base-Base interactions energy: -727.264 where: short stacking energy: -305.971 Base-Backbone interact. energy: -0.624 local terms energy: -315.836357 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -91.044 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1001.893776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.893776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.682301 (E_RNA) where: Base-Base interactions energy: -706.155 where: short stacking energy: -294.892 Base-Backbone interact. energy: 0.832 local terms energy: -298.358625 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -980.535445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.535445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.076215 (E_RNA) where: Base-Base interactions energy: -701.013 where: short stacking energy: -291.837 Base-Backbone interact. energy: -1.137 local terms energy: -279.926807 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -955.342357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.223802 (E_RNA) where: Base-Base interactions energy: -680.505 where: short stacking energy: -270.093 Base-Backbone interact. energy: 3.082 local terms energy: -279.800641 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -906.937251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.937251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.710182 (E_RNA) where: Base-Base interactions energy: -659.456 where: short stacking energy: -269.984 Base-Backbone interact. energy: -1.115 local terms energy: -266.138803 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -76.846 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -874.345931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.345931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.924070 (E_RNA) where: Base-Base interactions energy: -625.163 where: short stacking energy: -256.284 Base-Backbone interact. energy: -0.707 local terms energy: -255.053556 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -75.492 Dist. restrs. and SS energy: 6.578 (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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -862.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.047343 (E_RNA) where: Base-Base interactions energy: -619.914 where: short stacking energy: -258.036 Base-Backbone interact. energy: 1.291 local terms energy: -258.424431 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: 14.294 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1126.945479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.945479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.199636 (E_RNA) where: Base-Base interactions energy: -780.611 where: short stacking energy: -323.772 Base-Backbone interact. energy: -1.038 local terms energy: -348.550306 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -69.705 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -93.855 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1104.208162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.208162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.733395 (E_RNA) where: Base-Base interactions energy: -760.737 where: short stacking energy: -310.488 Base-Backbone interact. energy: -2.301 local terms energy: -343.695209 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -70.863 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -94.805 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1068.111364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.111364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.838443 (E_RNA) where: Base-Base interactions energy: -740.126 where: short stacking energy: -311.553 Base-Backbone interact. energy: -0.543 local terms energy: -331.169506 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -91.575 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1042.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.173920 (E_RNA) where: Base-Base interactions energy: -732.790 where: short stacking energy: -307.135 Base-Backbone interact. energy: -0.000 local terms energy: -310.384008 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -91.180 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1007.065134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.065134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.882308 (E_RNA) where: Base-Base interactions energy: -705.353 where: short stacking energy: -302.260 Base-Backbone interact. energy: 6.027 local terms energy: -309.555852 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -979.834344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.834344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.951092 (E_RNA) where: Base-Base interactions energy: -692.042 where: short stacking energy: -289.211 Base-Backbone interact. energy: -0.010 local terms energy: -292.898451 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -89.162 Dist. restrs. and SS energy: 5.117 (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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -947.279166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.279166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.934100 (E_RNA) where: Base-Base interactions energy: -658.288 where: short stacking energy: -264.524 Base-Backbone interact. energy: 1.637 local terms energy: -293.283030 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -888.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.938054 (E_RNA) where: Base-Base interactions energy: -630.780 where: short stacking energy: -274.429 Base-Backbone interact. energy: 0.848 local terms energy: -282.006681 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 23.275 (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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -885.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.132201 (E_RNA) where: Base-Base interactions energy: -630.745 where: short stacking energy: -249.254 Base-Backbone interact. energy: -0.920 local terms energy: -256.467278 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -897.746560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.746560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.305508 (E_RNA) where: Base-Base interactions energy: -619.965 where: short stacking energy: -249.230 Base-Backbone interact. energy: 5.102 local terms energy: -287.443098 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1122.403047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.403047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.413705 (E_RNA) where: Base-Base interactions energy: -794.695 where: short stacking energy: -326.286 Base-Backbone interact. energy: 0.381 local terms energy: -331.099347 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -92.571 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1101.706848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.706848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.587742 (E_RNA) where: Base-Base interactions energy: -758.380 where: short stacking energy: -320.374 Base-Backbone interact. energy: 1.034 local terms energy: -345.241796 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -95.439 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1078.921595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.921595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.706303 (E_RNA) where: Base-Base interactions energy: -740.066 where: short stacking energy: -324.553 Base-Backbone interact. energy: -0.695 local terms energy: -340.945143 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -74.106 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -96.614 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1044.836529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.836529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.423519 (E_RNA) where: Base-Base interactions energy: -742.321 where: short stacking energy: -315.496 Base-Backbone interact. energy: -0.950 local terms energy: -303.152464 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -90.856 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1003.477926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.477926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.121456 (E_RNA) where: Base-Base interactions energy: -713.811 where: short stacking energy: -291.355 Base-Backbone interact. energy: -1.424 local terms energy: -291.886390 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -89.373 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -975.759064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.759064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.999106 (E_RNA) where: Base-Base interactions energy: -670.719 where: short stacking energy: -267.078 Base-Backbone interact. energy: -2.312 local terms energy: -307.967828 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 5.240 (S_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: 75 Temperature: 1.200000 Total energy: -936.892027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.892027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.438381 (E_RNA) where: Base-Base interactions energy: -678.543 where: short stacking energy: -278.424 Base-Backbone interact. energy: 0.559 local terms energy: -264.455209 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -70.894 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -901.664838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.664838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.109737 (E_RNA) where: Base-Base interactions energy: -652.553 where: short stacking energy: -273.508 Base-Backbone interact. energy: -1.247 local terms energy: -268.309923 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 20.445 (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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -893.690722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.690722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.121169 (E_RNA) where: Base-Base interactions energy: -612.061 where: short stacking energy: -245.336 Base-Backbone interact. energy: -1.664 local terms energy: -284.396906 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -866.064680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.064680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.785710 (E_RNA) where: Base-Base interactions energy: -600.754 where: short stacking energy: -255.548 Base-Backbone interact. energy: -0.373 local terms energy: -276.658864 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -79.175 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1128.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.550897 (E_RNA) where: Base-Base interactions energy: -794.487 where: short stacking energy: -338.584 Base-Backbone interact. energy: -1.132 local terms energy: -334.931477 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 1.962 (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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1117.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.897565 (E_RNA) where: Base-Base interactions energy: -791.982 where: short stacking energy: -325.090 Base-Backbone interact. energy: -1.092 local terms energy: -326.823395 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -90.744 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1056.363598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.363598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.047643 (E_RNA) where: Base-Base interactions energy: -755.749 where: short stacking energy: -304.327 Base-Backbone interact. energy: -1.463 local terms energy: -299.835283 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1047.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.936134 (E_RNA) where: Base-Base interactions energy: -727.457 where: short stacking energy: -301.783 Base-Backbone interact. energy: -1.485 local terms energy: -321.994293 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -96.780 Dist. restrs. and SS energy: 3.279 (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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1029.662501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.662501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.828172 (E_RNA) where: Base-Base interactions energy: -726.443 where: short stacking energy: -311.582 Base-Backbone interact. energy: -0.013 local terms energy: -304.371489 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -90.244 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -975.111864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.111864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.874645 (E_RNA) where: Base-Base interactions energy: -685.672 where: short stacking energy: -299.273 Base-Backbone interact. energy: 3.751 local terms energy: -297.954214 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -87.747 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -944.538260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.538260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.660435 (E_RNA) where: Base-Base interactions energy: -661.662 where: short stacking energy: -280.849 Base-Backbone interact. energy: -0.945 local terms energy: -287.053285 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -79.656 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -888.492222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.492222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.004254 (E_RNA) where: Base-Base interactions energy: -618.949 where: short stacking energy: -271.186 Base-Backbone interact. energy: -0.678 local terms energy: -287.377600 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -84.991 Dist. restrs. and SS energy: 18.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -890.991142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.991142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.566954 (E_RNA) where: Base-Base interactions energy: -630.775 where: short stacking energy: -250.109 Base-Backbone interact. energy: 1.819 local terms energy: -266.611145 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: 4.576 (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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -827.847149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.847149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.181281 (E_RNA) where: Base-Base interactions energy: -554.086 where: short stacking energy: -237.577 Base-Backbone interact. energy: 0.458 local terms energy: -285.553902 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1125.359792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.359792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.956413 (E_RNA) where: Base-Base interactions energy: -794.656 where: short stacking energy: -332.866 Base-Backbone interact. energy: 5.620 local terms energy: -338.919997 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -98.903 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1104.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.960823 (E_RNA) where: Base-Base interactions energy: -780.504 where: short stacking energy: -316.379 Base-Backbone interact. energy: -0.717 local terms energy: -325.739263 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -98.077 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1051.213525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.213525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.029366 (E_RNA) where: Base-Base interactions energy: -725.539 where: short stacking energy: -312.982 Base-Backbone interact. energy: -0.199 local terms energy: -326.291283 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -88.068 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1025.882400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.882400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.382937 (E_RNA) where: Base-Base interactions energy: -730.560 where: short stacking energy: -303.820 Base-Backbone interact. energy: -0.374 local terms energy: -297.448517 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1019.967367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.967367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.847422 (E_RNA) where: Base-Base interactions energy: -728.581 where: short stacking energy: -306.181 Base-Backbone interact. energy: -0.236 local terms energy: -294.030911 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -83.498 Dist. restrs. and SS energy: 2.880 (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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -990.712525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.712525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.604437 (E_RNA) where: Base-Base interactions energy: -701.247 where: short stacking energy: -289.340 Base-Backbone interact. energy: -0.459 local terms energy: -289.898423 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -957.221848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.221848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.777540 (E_RNA) where: Base-Base interactions energy: -660.389 where: short stacking energy: -265.759 Base-Backbone interact. energy: 2.613 local terms energy: -302.002212 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -910.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.488210 (E_RNA) where: Base-Base interactions energy: -658.037 where: short stacking energy: -271.911 Base-Backbone interact. energy: 1.132 local terms energy: -259.583331 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -854.031406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.031406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.497534 (E_RNA) where: Base-Base interactions energy: -611.925 where: short stacking energy: -261.459 Base-Backbone interact. energy: -1.082 local terms energy: -253.491488 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: 12.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -862.254895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.254895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.602048 (E_RNA) where: Base-Base interactions energy: -631.627 where: short stacking energy: -266.527 Base-Backbone interact. energy: -1.107 local terms energy: -241.868010 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: 12.347 (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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1113.326366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.710708 (E_RNA) where: Base-Base interactions energy: -787.044 where: short stacking energy: -324.793 Base-Backbone interact. energy: 0.637 local terms energy: -330.303289 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -93.074 Dist. restrs. and SS energy: 3.384 (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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1104.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.746619 (E_RNA) where: Base-Base interactions energy: -778.904 where: short stacking energy: -324.642 Base-Backbone interact. energy: -0.210 local terms energy: -327.633102 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -96.188 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1051.448426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.448426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.103209 (E_RNA) where: Base-Base interactions energy: -754.761 where: short stacking energy: -298.260 Base-Backbone interact. energy: -0.421 local terms energy: -296.921962 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -90.850 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1026.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.189589 (E_RNA) where: Base-Base interactions energy: -734.943 where: short stacking energy: -305.752 Base-Backbone interact. energy: 1.637 local terms energy: -294.882736 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -70.053 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -88.224 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1045.984028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.984028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.668215 (E_RNA) where: Base-Base interactions energy: -741.301 where: short stacking energy: -316.952 Base-Backbone interact. energy: -0.450 local terms energy: -306.917624 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -986.325793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.325793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.684474 (E_RNA) where: Base-Base interactions energy: -700.835 where: short stacking energy: -284.449 Base-Backbone interact. energy: 2.858 local terms energy: -292.707619 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -934.789403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.789403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.650144 (E_RNA) where: Base-Base interactions energy: -650.833 where: short stacking energy: -272.788 Base-Backbone interact. energy: 0.285 local terms energy: -296.101761 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -70.743 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -940.624209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.624209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.831472 (E_RNA) where: Base-Base interactions energy: -666.299 where: short stacking energy: -298.982 Base-Backbone interact. energy: -0.596 local terms energy: -277.937194 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -80.173 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -857.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.879764 (E_RNA) where: Base-Base interactions energy: -602.927 where: short stacking energy: -264.007 Base-Backbone interact. energy: -2.298 local terms energy: -264.654536 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -840.076352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.076352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.459257 (E_RNA) where: Base-Base interactions energy: -616.294 where: short stacking energy: -255.565 Base-Backbone interact. energy: -0.166 local terms energy: -243.999164 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 20.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1121.564015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.564015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.494350 (E_RNA) where: Base-Base interactions energy: -774.290 where: short stacking energy: -329.993 Base-Backbone interact. energy: -0.222 local terms energy: -349.981988 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -96.604 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1122.257637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.663185 (E_RNA) where: Base-Base interactions energy: -794.150 where: short stacking energy: -320.353 Base-Backbone interact. energy: -0.564 local terms energy: -329.949369 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -96.518 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1056.209744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.209744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.889682 (E_RNA) where: Base-Base interactions energy: -737.713 where: short stacking energy: -302.667 Base-Backbone interact. energy: -2.355 local terms energy: -317.821968 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -94.672 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1058.053683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.053683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.550338 (E_RNA) where: Base-Base interactions energy: -749.343 where: short stacking energy: -321.456 Base-Backbone interact. energy: -0.631 local terms energy: -312.577002 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -93.636 Dist. restrs. and SS energy: 4.497 (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: 79 Temperature: 1.100000 Total energy: -997.753547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.753547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.011357 (E_RNA) where: Base-Base interactions energy: -702.752 where: short stacking energy: -315.665 Base-Backbone interact. energy: -1.800 local terms energy: -296.458881 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -969.862412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.862412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.560984 (E_RNA) where: Base-Base interactions energy: -697.861 where: short stacking energy: -293.927 Base-Backbone interact. energy: 0.955 local terms energy: -275.655251 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -89.779 Dist. restrs. and SS energy: 2.699 (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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -935.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.843121 (E_RNA) where: Base-Base interactions energy: -658.753 where: short stacking energy: -279.544 Base-Backbone interact. energy: -0.660 local terms energy: -280.430680 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -84.255 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -923.580005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.580005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.839404 (E_RNA) where: Base-Base interactions energy: -648.619 where: short stacking energy: -276.854 Base-Backbone interact. energy: 0.619 local terms energy: -280.839593 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -846.491162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.491162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.497220 (E_RNA) where: Base-Base interactions energy: -609.695 where: short stacking energy: -257.451 Base-Backbone interact. energy: -1.912 local terms energy: -243.890461 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -887.479055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.479055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.303368 (E_RNA) where: Base-Base interactions energy: -617.617 where: short stacking energy: -257.982 Base-Backbone interact. energy: -1.283 local terms energy: -278.404157 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -79.838 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1140.283695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.283695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.070506 (E_RNA) where: Base-Base interactions energy: -804.495 where: short stacking energy: -336.282 Base-Backbone interact. energy: -0.580 local terms energy: -338.995209 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1140.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.382677 (E_RNA) where: Base-Base interactions energy: -791.892 where: short stacking energy: -332.412 Base-Backbone interact. energy: -0.630 local terms energy: -349.861211 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -50.825 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1043.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.145746 (E_RNA) where: Base-Base interactions energy: -735.331 where: short stacking energy: -294.472 Base-Backbone interact. energy: -0.842 local terms energy: -310.972604 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -66.818 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 3.408 (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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1041.527798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.527798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.596432 (E_RNA) where: Base-Base interactions energy: -741.126 where: short stacking energy: -309.150 Base-Backbone interact. energy: 2.247 local terms energy: -306.717607 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -82.305 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1000.452618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.452618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.686730 (E_RNA) where: Base-Base interactions energy: -696.735 where: short stacking energy: -292.346 Base-Backbone interact. energy: -1.946 local terms energy: -303.005520 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -982.082811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.082811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.588713 (E_RNA) where: Base-Base interactions energy: -689.354 where: short stacking energy: -293.645 Base-Backbone interact. energy: -0.908 local terms energy: -293.326227 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -84.367 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -946.765272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.765272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.691390 (E_RNA) where: Base-Base interactions energy: -667.765 where: short stacking energy: -272.655 Base-Backbone interact. energy: 0.947 local terms energy: -285.873517 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -84.694 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -904.239451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.239451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.747826 (E_RNA) where: Base-Base interactions energy: -630.404 where: short stacking energy: -265.604 Base-Backbone interact. energy: 1.836 local terms energy: -279.180692 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -953.252198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.252198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.754095 (E_RNA) where: Base-Base interactions energy: -691.840 where: short stacking energy: -270.421 Base-Backbone interact. energy: -1.051 local terms energy: -262.863426 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -87.650 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -819.588988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.588988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.668583 (E_RNA) where: Base-Base interactions energy: -584.170 where: short stacking energy: -242.373 Base-Backbone interact. energy: 3.127 local terms energy: -246.625608 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1116.334419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.334419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.785160 (E_RNA) where: Base-Base interactions energy: -779.027 where: short stacking energy: -326.754 Base-Backbone interact. energy: 0.768 local terms energy: -340.526605 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -54.090 tors. eta vs tors. theta energy: -95.613 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1121.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.038915 (E_RNA) where: Base-Base interactions energy: -807.915 where: short stacking energy: -349.917 Base-Backbone interact. energy: -0.803 local terms energy: -317.320979 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -103.332 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1032.300725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.300725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.401457 (E_RNA) where: Base-Base interactions energy: -720.822 where: short stacking energy: -311.632 Base-Backbone interact. energy: 3.314 local terms energy: -317.892989 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -89.369 Dist. restrs. and SS energy: 3.101 (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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1042.019704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.019704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.024957 (E_RNA) where: Base-Base interactions energy: -723.595 where: short stacking energy: -291.250 Base-Backbone interact. energy: 1.320 local terms energy: -323.749975 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -86.524 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1000.650354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.650354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.479782 (E_RNA) where: Base-Base interactions energy: -717.991 where: short stacking energy: -296.768 Base-Backbone interact. energy: 0.952 local terms energy: -285.440739 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -963.886762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.886762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.411801 (E_RNA) where: Base-Base interactions energy: -670.920 where: short stacking energy: -281.330 Base-Backbone interact. energy: -1.360 local terms energy: -301.131975 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -84.574 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -950.667625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.667625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.979504 (E_RNA) where: Base-Base interactions energy: -652.960 where: short stacking energy: -281.888 Base-Backbone interact. energy: 1.537 local terms energy: -301.556809 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -88.685 Dist. restrs. and SS energy: 2.312 (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: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -964.825649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.825649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.520762 (E_RNA) where: Base-Base interactions energy: -679.997 where: short stacking energy: -287.875 Base-Backbone interact. energy: -0.203 local terms energy: -285.319946 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -86.975 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -944.980795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.980795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.883863 (E_RNA) where: Base-Base interactions energy: -682.404 where: short stacking energy: -262.877 Base-Backbone interact. energy: -0.999 local terms energy: -264.480376 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -793.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.986682 (E_RNA) where: Base-Base interactions energy: -548.284 where: short stacking energy: -230.535 Base-Backbone interact. energy: -2.062 local terms energy: -252.640429 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -61.315 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1119.510508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.510508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.138701 (E_RNA) where: Base-Base interactions energy: -782.483 where: short stacking energy: -337.503 Base-Backbone interact. energy: 3.204 local terms energy: -342.859572 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1116.760691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.760691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.919463 (E_RNA) where: Base-Base interactions energy: -779.536 where: short stacking energy: -330.773 Base-Backbone interact. energy: -1.489 local terms energy: -338.894249 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -73.589 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -98.601 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1086.677890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.677890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.282307 (E_RNA) where: Base-Base interactions energy: -767.144 where: short stacking energy: -328.059 Base-Backbone interact. energy: -0.892 local terms energy: -322.246041 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -92.768 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1005.376745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.376745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.563215 (E_RNA) where: Base-Base interactions energy: -718.562 where: short stacking energy: -300.175 Base-Backbone interact. energy: -0.358 local terms energy: -288.643099 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -999.929288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.929288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.058646 (E_RNA) where: Base-Base interactions energy: -697.928 where: short stacking energy: -292.224 Base-Backbone interact. energy: -1.416 local terms energy: -304.714700 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: 4.129 (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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -977.751642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.751642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.533460 (E_RNA) where: Base-Base interactions energy: -697.207 where: short stacking energy: -282.798 Base-Backbone interact. energy: 0.864 local terms energy: -283.190444 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -80.923 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -981.714997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.714997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.097887 (E_RNA) where: Base-Base interactions energy: -693.078 where: short stacking energy: -297.216 Base-Backbone interact. energy: 0.036 local terms energy: -291.055708 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -85.445 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -914.294434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.294434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.166839 (E_RNA) where: Base-Base interactions energy: -647.609 where: short stacking energy: -266.444 Base-Backbone interact. energy: -0.277 local terms energy: -273.280288 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 6.872 (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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -907.405869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.405869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.572633 (E_RNA) where: Base-Base interactions energy: -639.268 where: short stacking energy: -262.476 Base-Backbone interact. energy: -2.097 local terms energy: -268.207679 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -811.744871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.744871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.485118 (E_RNA) where: Base-Base interactions energy: -564.681 where: short stacking energy: -243.012 Base-Backbone interact. energy: 0.601 local terms energy: -263.404451 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -63.512 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1111.628724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.628724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.511804 (E_RNA) where: Base-Base interactions energy: -772.117 where: short stacking energy: -324.715 Base-Backbone interact. energy: -2.284 local terms energy: -339.110162 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -67.707 flat angles C4'-P-C4' energy: -74.395 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 1.883 (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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1105.420862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.420862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.669851 (E_RNA) where: Base-Base interactions energy: -755.246 where: short stacking energy: -320.382 Base-Backbone interact. energy: -1.006 local terms energy: -351.418036 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -103.001 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1081.143249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.143249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.187484 (E_RNA) where: Base-Base interactions energy: -768.176 where: short stacking energy: -331.381 Base-Backbone interact. energy: -0.983 local terms energy: -315.028381 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -98.270 Dist. restrs. and SS energy: 3.044 (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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1008.638470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.638470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.618591 (E_RNA) where: Base-Base interactions energy: -731.511 where: short stacking energy: -301.599 Base-Backbone interact. energy: -1.226 local terms energy: -281.882203 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1013.462655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.462655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.306287 (E_RNA) where: Base-Base interactions energy: -709.061 where: short stacking energy: -303.553 Base-Backbone interact. energy: 4.881 local terms energy: -316.126514 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -981.982517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.982517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.100317 (E_RNA) where: Base-Base interactions energy: -697.042 where: short stacking energy: -284.441 Base-Backbone interact. energy: -1.786 local terms energy: -290.272909 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -86.003 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -970.783832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.783832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.833512 (E_RNA) where: Base-Base interactions energy: -683.872 where: short stacking energy: -285.488 Base-Backbone interact. energy: 0.362 local terms energy: -289.323453 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: 2.050 (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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -957.953750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.953750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.482758 (E_RNA) where: Base-Base interactions energy: -668.561 where: short stacking energy: -282.427 Base-Backbone interact. energy: 0.779 local terms energy: -295.700375 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -92.272 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -884.812453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.812453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.473441 (E_RNA) where: Base-Base interactions energy: -643.546 where: short stacking energy: -254.932 Base-Backbone interact. energy: -2.569 local terms energy: -246.358698 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -71.437 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -815.951757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.951757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.234563 (E_RNA) where: Base-Base interactions energy: -575.936 where: short stacking energy: -232.306 Base-Backbone interact. energy: -0.968 local terms energy: -248.330804 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -69.005 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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1094.831319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.831319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.307776 (E_RNA) where: Base-Base interactions energy: -747.724 where: short stacking energy: -325.976 Base-Backbone interact. energy: 0.020 local terms energy: -350.604106 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -97.029 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1091.400650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.400650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.125831 (E_RNA) where: Base-Base interactions energy: -763.466 where: short stacking energy: -329.603 Base-Backbone interact. energy: -0.391 local terms energy: -333.268396 where: bonds (distance) C4'-P energy: -63.819 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -94.105 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1068.550282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.550282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.477757 (E_RNA) where: Base-Base interactions energy: -746.102 where: short stacking energy: -317.112 Base-Backbone interact. energy: 0.156 local terms energy: -326.531551 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -97.721 Dist. restrs. and SS energy: 3.927 (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: 84 Temperature: 1.050000 Total energy: -1006.314182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.314182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.759931 (E_RNA) where: Base-Base interactions energy: -713.215 where: short stacking energy: -299.242 Base-Backbone interact. energy: -0.751 local terms energy: -294.793624 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -88.588 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1008.234814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.234814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.089666 (E_RNA) where: Base-Base interactions energy: -719.953 where: short stacking energy: -297.430 Base-Backbone interact. energy: -1.311 local terms energy: -292.826313 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -80.850 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -975.497085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.497085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.238349 (E_RNA) where: Base-Base interactions energy: -683.470 where: short stacking energy: -286.083 Base-Backbone interact. energy: 4.033 local terms energy: -301.801207 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -971.309610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.309610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.891051 (E_RNA) where: Base-Base interactions energy: -681.730 where: short stacking energy: -288.217 Base-Backbone interact. energy: -0.707 local terms energy: -292.453677 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -88.076 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -955.009070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.009070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.193922 (E_RNA) where: Base-Base interactions energy: -693.680 where: short stacking energy: -299.809 Base-Backbone interact. energy: -0.291 local terms energy: -264.222492 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -88.211 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -898.991782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.991782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.058318 (E_RNA) where: Base-Base interactions energy: -644.074 where: short stacking energy: -267.165 Base-Backbone interact. energy: -2.400 local terms energy: -255.584243 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -86.087 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -805.773274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.773274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.767693 (E_RNA) where: Base-Base interactions energy: -568.634 where: short stacking energy: -240.401 Base-Backbone interact. energy: 1.659 local terms energy: -249.792810 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 10.994 (S_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: 85 Temperature: 0.900000 Total energy: -1105.930177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.930177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.594654 (E_RNA) where: Base-Base interactions energy: -771.966 where: short stacking energy: -336.589 Base-Backbone interact. energy: 4.329 local terms energy: -342.957796 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -99.864 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1109.249744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.249744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.918755 (E_RNA) where: Base-Base interactions energy: -777.903 where: short stacking energy: -321.292 Base-Backbone interact. energy: 0.970 local terms energy: -333.985956 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -99.219 Dist. restrs. and SS energy: 1.669 (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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1069.932346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.932346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.715453 (E_RNA) where: Base-Base interactions energy: -745.940 where: short stacking energy: -290.860 Base-Backbone interact. energy: -1.801 local terms energy: -325.974365 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -93.954 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1027.417978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.686571 (E_RNA) where: Base-Base interactions energy: -739.459 where: short stacking energy: -304.964 Base-Backbone interact. energy: 0.591 local terms energy: -293.818522 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -95.059 Dist. restrs. and SS energy: 5.269 (S_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: 85 Temperature: 1.100000 Total energy: -1004.859005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.859005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.341926 (E_RNA) where: Base-Base interactions energy: -703.326 where: short stacking energy: -293.009 Base-Backbone interact. energy: 0.393 local terms energy: -303.408978 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1007.829370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.829370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.306605 (E_RNA) where: Base-Base interactions energy: -703.324 where: short stacking energy: -305.315 Base-Backbone interact. energy: -0.649 local terms energy: -305.334186 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -928.505365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.505365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.487408 (E_RNA) where: Base-Base interactions energy: -655.914 where: short stacking energy: -273.824 Base-Backbone interact. energy: -1.397 local terms energy: -277.175538 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -924.639614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.639614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.532518 (E_RNA) where: Base-Base interactions energy: -650.557 where: short stacking energy: -254.097 Base-Backbone interact. energy: 1.523 local terms energy: -280.499197 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: 4.893 (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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -913.725742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.725742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.517562 (E_RNA) where: Base-Base interactions energy: -645.567 where: short stacking energy: -272.131 Base-Backbone interact. energy: -1.437 local terms energy: -272.513893 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -88.453 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -773.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.843053 (E_RNA) where: Base-Base interactions energy: -562.436 where: short stacking energy: -238.105 Base-Backbone interact. energy: 0.166 local terms energy: -228.572692 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -62.244 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1105.608261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.608261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.449444 (E_RNA) where: Base-Base interactions energy: -776.968 where: short stacking energy: -328.559 Base-Backbone interact. energy: -0.107 local terms energy: -330.375060 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1111.032112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.032112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.150050 (E_RNA) where: Base-Base interactions energy: -790.849 where: short stacking energy: -337.039 Base-Backbone interact. energy: 0.608 local terms energy: -322.909339 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -99.044 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1064.994881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.674708 (E_RNA) where: Base-Base interactions energy: -744.529 where: short stacking energy: -307.226 Base-Backbone interact. energy: -1.485 local terms energy: -322.660221 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -89.910 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1046.751337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.751337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.897932 (E_RNA) where: Base-Base interactions energy: -737.610 where: short stacking energy: -321.184 Base-Backbone interact. energy: -0.741 local terms energy: -311.546971 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -93.925 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1009.436784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.436784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.335122 (E_RNA) where: Base-Base interactions energy: -716.839 where: short stacking energy: -296.465 Base-Backbone interact. energy: -0.850 local terms energy: -292.646288 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -998.200969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.200969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.153922 (E_RNA) where: Base-Base interactions energy: -708.482 where: short stacking energy: -296.457 Base-Backbone interact. energy: 0.242 local terms energy: -292.913920 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -941.909588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.501318 (E_RNA) where: Base-Base interactions energy: -675.241 where: short stacking energy: -277.267 Base-Backbone interact. energy: -2.300 local terms energy: -270.960805 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 6.592 (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: 86 Temperature: 1.250000 Total energy: -923.769359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.769359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.179102 (E_RNA) where: Base-Base interactions energy: -641.913 where: short stacking energy: -271.948 Base-Backbone interact. energy: 5.418 local terms energy: -288.683777 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -874.447130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.000532 (E_RNA) where: Base-Base interactions energy: -618.818 where: short stacking energy: -262.966 Base-Backbone interact. energy: 1.969 local terms energy: -264.151046 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 6.553 (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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -777.116197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.116197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.367128 (E_RNA) where: Base-Base interactions energy: -553.128 where: short stacking energy: -233.693 Base-Backbone interact. energy: 2.487 local terms energy: -240.726046 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 14.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1123.119510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.119510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.956571 (E_RNA) where: Base-Base interactions energy: -787.252 where: short stacking energy: -315.183 Base-Backbone interact. energy: 0.232 local terms energy: -338.936900 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1112.110840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.110840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.195930 (E_RNA) where: Base-Base interactions energy: -776.852 where: short stacking energy: -327.218 Base-Backbone interact. energy: 1.394 local terms energy: -339.737454 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -98.849 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1051.922202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.922202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.997649 (E_RNA) where: Base-Base interactions energy: -748.157 where: short stacking energy: -310.129 Base-Backbone interact. energy: 0.328 local terms energy: -307.168914 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1058.992100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.992100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.704529 (E_RNA) where: Base-Base interactions energy: -746.091 where: short stacking energy: -317.699 Base-Backbone interact. energy: -0.900 local terms energy: -315.713177 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -95.583 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1003.301294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.301294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.159061 (E_RNA) where: Base-Base interactions energy: -695.252 where: short stacking energy: -297.769 Base-Backbone interact. energy: 0.422 local terms energy: -312.328283 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -83.969 Dist. restrs. and SS energy: 3.858 (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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -999.112896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.112896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.468951 (E_RNA) where: Base-Base interactions energy: -701.684 where: short stacking energy: -286.682 Base-Backbone interact. energy: -0.462 local terms energy: -300.322997 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -98.629 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -974.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.319744 (E_RNA) where: Base-Base interactions energy: -692.920 where: short stacking energy: -300.756 Base-Backbone interact. energy: 2.534 local terms energy: -286.933625 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: 2.770 (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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -909.400280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.400280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.070949 (E_RNA) where: Base-Base interactions energy: -629.008 where: short stacking energy: -260.972 Base-Backbone interact. energy: -2.688 local terms energy: -287.374549 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: 9.671 (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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -894.581984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.581984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.259384 (E_RNA) where: Base-Base interactions energy: -631.731 where: short stacking energy: -262.507 Base-Backbone interact. energy: -0.736 local terms energy: -266.792798 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -76.982 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -804.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.079140 (E_RNA) where: Base-Base interactions energy: -576.813 where: short stacking energy: -245.221 Base-Backbone interact. energy: -1.237 local terms energy: -247.029255 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 20.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1133.372966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.372966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.646434 (E_RNA) where: Base-Base interactions energy: -785.921 where: short stacking energy: -328.231 Base-Backbone interact. energy: -1.425 local terms energy: -350.299681 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -56.552 tors. eta vs tors. theta energy: -100.481 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1105.507337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.507337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.492799 (E_RNA) where: Base-Base interactions energy: -777.549 where: short stacking energy: -324.859 Base-Backbone interact. energy: 0.255 local terms energy: -330.197998 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -99.876 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1053.631660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.631660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.861448 (E_RNA) where: Base-Base interactions energy: -734.609 where: short stacking energy: -321.705 Base-Backbone interact. energy: 3.135 local terms energy: -329.387636 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1018.397115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.324952 (E_RNA) where: Base-Base interactions energy: -722.227 where: short stacking energy: -302.469 Base-Backbone interact. energy: -0.176 local terms energy: -299.921910 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -81.005 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1017.180818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.180818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.230062 (E_RNA) where: Base-Base interactions energy: -712.711 where: short stacking energy: -306.044 Base-Backbone interact. energy: -0.349 local terms energy: -310.169808 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -93.028 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -969.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.043294 (E_RNA) where: Base-Base interactions energy: -671.254 where: short stacking energy: -284.548 Base-Backbone interact. energy: -1.726 local terms energy: -299.063085 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -81.596 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -944.576754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.576754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.416245 (E_RNA) where: Base-Base interactions energy: -665.598 where: short stacking energy: -286.450 Base-Backbone interact. energy: 0.294 local terms energy: -287.112555 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -83.269 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -926.158224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.158224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.342454 (E_RNA) where: Base-Base interactions energy: -662.740 where: short stacking energy: -274.664 Base-Backbone interact. energy: 0.446 local terms energy: -266.048528 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -885.209203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.209203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.970227 (E_RNA) where: Base-Base interactions energy: -642.933 where: short stacking energy: -252.366 Base-Backbone interact. energy: -1.355 local terms energy: -246.682435 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -826.641283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.641283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.913182 (E_RNA) where: Base-Base interactions energy: -587.798 where: short stacking energy: -247.381 Base-Backbone interact. energy: 0.283 local terms energy: -245.397482 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 6.272 (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: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1109.300456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.300456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.377262 (E_RNA) where: Base-Base interactions energy: -780.137 where: short stacking energy: -318.003 Base-Backbone interact. energy: -1.584 local terms energy: -330.656323 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: 3.077 (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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1098.559690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.559690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.793322 (E_RNA) where: Base-Base interactions energy: -765.163 where: short stacking energy: -319.774 Base-Backbone interact. energy: -1.781 local terms energy: -333.849061 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -97.373 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1068.716921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.716921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.246791 (E_RNA) where: Base-Base interactions energy: -746.403 where: short stacking energy: -328.772 Base-Backbone interact. energy: -1.160 local terms energy: -325.683078 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1032.806603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.806603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.382226 (E_RNA) where: Base-Base interactions energy: -722.463 where: short stacking energy: -301.508 Base-Backbone interact. energy: -0.071 local terms energy: -310.847614 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -87.383 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -994.120921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.120921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.692367 (E_RNA) where: Base-Base interactions energy: -690.223 where: short stacking energy: -287.438 Base-Backbone interact. energy: -0.688 local terms energy: -307.781365 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: 4.571 (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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -948.355218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.355218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.986942 (E_RNA) where: Base-Base interactions energy: -657.739 where: short stacking energy: -270.407 Base-Backbone interact. energy: -1.670 local terms energy: -292.578075 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 3.632 (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: 89 Temperature: 1.200000 Total energy: -928.388652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.388652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.132712 (E_RNA) where: Base-Base interactions energy: -675.656 where: short stacking energy: -276.170 Base-Backbone interact. energy: -0.101 local terms energy: -254.375716 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -892.659285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.659285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.535528 (E_RNA) where: Base-Base interactions energy: -637.372 where: short stacking energy: -246.405 Base-Backbone interact. energy: -1.285 local terms energy: -262.878782 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -884.602741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.602741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.265766 (E_RNA) where: Base-Base interactions energy: -629.829 where: short stacking energy: -264.031 Base-Backbone interact. energy: 7.888 local terms energy: -266.324637 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -797.343480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.343480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.858742 (E_RNA) where: Base-Base interactions energy: -571.272 where: short stacking energy: -228.528 Base-Backbone interact. energy: 0.171 local terms energy: -234.757824 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1126.266502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.266502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.709804 (E_RNA) where: Base-Base interactions energy: -788.505 where: short stacking energy: -330.904 Base-Backbone interact. energy: -1.434 local terms energy: -338.771233 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -97.850 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1102.821455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.075942 (E_RNA) where: Base-Base interactions energy: -772.224 where: short stacking energy: -324.644 Base-Backbone interact. energy: -0.309 local terms energy: -332.542832 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1065.807634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.807634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.850437 (E_RNA) where: Base-Base interactions energy: -744.546 where: short stacking energy: -315.345 Base-Backbone interact. energy: 3.813 local terms energy: -329.116808 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -96.767 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1041.363350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.363350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.316734 (E_RNA) where: Base-Base interactions energy: -727.488 where: short stacking energy: -316.974 Base-Backbone interact. energy: 1.306 local terms energy: -316.135375 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -97.677 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -988.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.720317 (E_RNA) where: Base-Base interactions energy: -691.408 where: short stacking energy: -279.163 Base-Backbone interact. energy: 1.624 local terms energy: -305.936347 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 7.108 (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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -957.430872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.430872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.969226 (E_RNA) where: Base-Base interactions energy: -685.949 where: short stacking energy: -282.745 Base-Backbone interact. energy: -0.422 local terms energy: -274.597701 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -88.117 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -966.176439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.176439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.982180 (E_RNA) where: Base-Base interactions energy: -682.832 where: short stacking energy: -278.559 Base-Backbone interact. energy: -0.904 local terms energy: -286.246223 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -915.199988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.199988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.335445 (E_RNA) where: Base-Base interactions energy: -662.233 where: short stacking energy: -276.207 Base-Backbone interact. energy: -1.952 local terms energy: -255.150346 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -879.863821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.863821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.486948 (E_RNA) where: Base-Base interactions energy: -641.081 where: short stacking energy: -259.985 Base-Backbone interact. energy: -0.690 local terms energy: -245.715870 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -75.401 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -804.477863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.477863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.663025 (E_RNA) where: Base-Base interactions energy: -585.954 where: short stacking energy: -230.610 Base-Backbone interact. energy: -0.339 local terms energy: -224.370629 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1110.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.501480 (E_RNA) where: Base-Base interactions energy: -769.053 where: short stacking energy: -321.018 Base-Backbone interact. energy: 2.775 local terms energy: -346.223895 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 2.494 (S_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: 91 Temperature: 0.950000 Total energy: -1095.549865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.549865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.738447 (E_RNA) where: Base-Base interactions energy: -766.755 where: short stacking energy: -315.409 Base-Backbone interact. energy: -2.776 local terms energy: -329.206879 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -70.590 flat angles P-C4'-P energy: -52.892 tors. eta vs tors. theta energy: -92.838 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1053.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.309328 (E_RNA) where: Base-Base interactions energy: -741.071 where: short stacking energy: -304.409 Base-Backbone interact. energy: -1.672 local terms energy: -312.565920 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1051.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.550754 (E_RNA) where: Base-Base interactions energy: -733.840 where: short stacking energy: -299.905 Base-Backbone interact. energy: -0.920 local terms energy: -318.790786 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1011.482621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.482621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.218294 (E_RNA) where: Base-Base interactions energy: -702.053 where: short stacking energy: -287.299 Base-Backbone interact. energy: -0.493 local terms energy: -315.671890 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -88.645 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -989.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.592767 (E_RNA) where: Base-Base interactions energy: -699.240 where: short stacking energy: -302.067 Base-Backbone interact. energy: -0.850 local terms energy: -293.502598 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -938.191936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.191936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.958276 (E_RNA) where: Base-Base interactions energy: -654.657 where: short stacking energy: -261.988 Base-Backbone interact. energy: 0.109 local terms energy: -288.410636 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -62.527 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -899.916556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.916556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.107992 (E_RNA) where: Base-Base interactions energy: -636.858 where: short stacking energy: -266.874 Base-Backbone interact. energy: -1.198 local terms energy: -269.051798 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 7.191 (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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -876.283172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.283172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.567758 (E_RNA) where: Base-Base interactions energy: -635.717 where: short stacking energy: -256.723 Base-Backbone interact. energy: 4.581 local terms energy: -250.431363 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -68.391 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -804.609100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.609100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.884268 (E_RNA) where: Base-Base interactions energy: -567.944 where: short stacking energy: -251.995 Base-Backbone interact. energy: -0.623 local terms energy: -250.317546 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1119.490573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.490573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.608764 (E_RNA) where: Base-Base interactions energy: -789.980 where: short stacking energy: -329.862 Base-Backbone interact. energy: -0.524 local terms energy: -332.104615 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -95.417 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1097.512798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.512798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.790294 (E_RNA) where: Base-Base interactions energy: -762.974 where: short stacking energy: -332.819 Base-Backbone interact. energy: -0.201 local terms energy: -336.615442 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1075.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.192181 (E_RNA) where: Base-Base interactions energy: -747.849 where: short stacking energy: -336.202 Base-Backbone interact. energy: 0.122 local terms energy: -333.465345 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -103.216 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1048.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.784222 (E_RNA) where: Base-Base interactions energy: -740.341 where: short stacking energy: -309.206 Base-Backbone interact. energy: -1.190 local terms energy: -308.253245 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1011.376885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.376885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.917453 (E_RNA) where: Base-Base interactions energy: -711.564 where: short stacking energy: -291.367 Base-Backbone interact. energy: 1.590 local terms energy: -301.943858 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -89.692 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -965.180176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.180176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.078801 (E_RNA) where: Base-Base interactions energy: -680.952 where: short stacking energy: -287.077 Base-Backbone interact. energy: -1.306 local terms energy: -289.821020 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -960.567546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.250177 (E_RNA) where: Base-Base interactions energy: -684.368 where: short stacking energy: -273.401 Base-Backbone interact. energy: -2.921 local terms energy: -276.960318 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -80.537 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -915.895007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.895007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.197254 (E_RNA) where: Base-Base interactions energy: -647.799 where: short stacking energy: -282.401 Base-Backbone interact. energy: -0.174 local terms energy: -271.224244 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -79.748 Dist. restrs. and SS energy: 3.302 (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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -906.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.648683 (E_RNA) where: Base-Base interactions energy: -660.772 where: short stacking energy: -254.022 Base-Backbone interact. energy: 0.087 local terms energy: -248.963403 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 2.955 (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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -816.097804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.097804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.604245 (E_RNA) where: Base-Base interactions energy: -569.973 where: short stacking energy: -233.079 Base-Backbone interact. energy: -0.893 local terms energy: -261.738028 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 16.506 (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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1117.490958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.490958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.121451 (E_RNA) where: Base-Base interactions energy: -771.042 where: short stacking energy: -320.114 Base-Backbone interact. energy: -1.655 local terms energy: -347.424466 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -68.606 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -98.063 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1102.545232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.545232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.672511 (E_RNA) where: Base-Base interactions energy: -772.875 where: short stacking energy: -336.926 Base-Backbone interact. energy: -1.121 local terms energy: -332.676735 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -101.019 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1083.053363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.053363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.112487 (E_RNA) where: Base-Base interactions energy: -746.580 where: short stacking energy: -321.791 Base-Backbone interact. energy: -0.657 local terms energy: -338.874568 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -98.853 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1033.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.506237 (E_RNA) where: Base-Base interactions energy: -720.856 where: short stacking energy: -302.717 Base-Backbone interact. energy: -1.405 local terms energy: -313.245479 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -64.961 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -88.448 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1012.407819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.407819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.897050 (E_RNA) where: Base-Base interactions energy: -713.954 where: short stacking energy: -301.802 Base-Backbone interact. energy: 0.169 local terms energy: -301.111973 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: 2.489 (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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -962.142177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.512754 (E_RNA) where: Base-Base interactions energy: -681.921 where: short stacking energy: -271.234 Base-Backbone interact. energy: -0.779 local terms energy: -280.813054 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -975.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.597588 (E_RNA) where: Base-Base interactions energy: -696.158 where: short stacking energy: -298.213 Base-Backbone interact. energy: 0.056 local terms energy: -284.496094 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -84.155 Dist. restrs. and SS energy: 5.059 (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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -934.480311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.480311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.028710 (E_RNA) where: Base-Base interactions energy: -653.534 where: short stacking energy: -270.895 Base-Backbone interact. energy: -2.174 local terms energy: -285.321216 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: 6.548 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -903.054018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.054018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.921396 (E_RNA) where: Base-Base interactions energy: -637.093 where: short stacking energy: -262.664 Base-Backbone interact. energy: -0.837 local terms energy: -268.991584 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -80.083 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -823.890511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.890511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.708933 (E_RNA) where: Base-Base interactions energy: -555.429 where: short stacking energy: -233.017 Base-Backbone interact. energy: -0.258 local terms energy: -280.022754 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1126.361821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.361821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.231855 (E_RNA) where: Base-Base interactions energy: -796.768 where: short stacking energy: -335.556 Base-Backbone interact. energy: 4.025 local terms energy: -336.488828 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -104.308 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1097.599699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.599699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.626241 (E_RNA) where: Base-Base interactions energy: -773.835 where: short stacking energy: -319.764 Base-Backbone interact. energy: -0.184 local terms energy: -330.606693 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -54.009 tors. eta vs tors. theta energy: -96.003 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1078.481144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.481144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.580438 (E_RNA) where: Base-Base interactions energy: -751.016 where: short stacking energy: -313.162 Base-Backbone interact. energy: -2.395 local terms energy: -327.169483 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -95.789 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1058.477060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.477060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.219321 (E_RNA) where: Base-Base interactions energy: -735.059 where: short stacking energy: -314.224 Base-Backbone interact. energy: -1.574 local terms energy: -324.586563 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1013.905248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.905248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.113205 (E_RNA) where: Base-Base interactions energy: -742.535 where: short stacking energy: -308.889 Base-Backbone interact. energy: 3.352 local terms energy: -275.930618 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -986.111936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.111936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.728019 (E_RNA) where: Base-Base interactions energy: -694.309 where: short stacking energy: -290.233 Base-Backbone interact. energy: 0.831 local terms energy: -298.249775 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -964.399235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.399235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.657730 (E_RNA) where: Base-Base interactions energy: -661.333 where: short stacking energy: -277.741 Base-Backbone interact. energy: 0.381 local terms energy: -307.706455 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -67.909 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -92.253 Dist. restrs. and SS energy: 4.258 (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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -921.044069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.044069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.522296 (E_RNA) where: Base-Base interactions energy: -648.162 where: short stacking energy: -261.616 Base-Backbone interact. energy: 2.823 local terms energy: -280.183568 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -893.840425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.840425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.004525 (E_RNA) where: Base-Base interactions energy: -628.434 where: short stacking energy: -259.189 Base-Backbone interact. energy: 1.426 local terms energy: -272.996486 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -826.998962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.998962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.869380 (E_RNA) where: Base-Base interactions energy: -574.499 where: short stacking energy: -239.039 Base-Backbone interact. energy: -0.397 local terms energy: -263.973520 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 11.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1119.790757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.790757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.427765 (E_RNA) where: Base-Base interactions energy: -780.010 where: short stacking energy: -335.873 Base-Backbone interact. energy: -1.044 local terms energy: -343.374702 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -100.801 Dist. restrs. and SS energy: 4.637 (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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1100.886079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.886079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.532021 (E_RNA) where: Base-Base interactions energy: -767.885 where: short stacking energy: -330.956 Base-Backbone interact. energy: -0.901 local terms energy: -336.745306 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -75.691 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -103.955 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1078.014433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.014433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.773139 (E_RNA) where: Base-Base interactions energy: -750.010 where: short stacking energy: -309.413 Base-Backbone interact. energy: -0.853 local terms energy: -328.909974 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -97.579 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1074.537782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.537782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.442680 (E_RNA) where: Base-Base interactions energy: -778.847 where: short stacking energy: -325.915 Base-Backbone interact. energy: -0.488 local terms energy: -297.107100 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -70.738 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -95.945 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1003.535072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.535072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.161244 (E_RNA) where: Base-Base interactions energy: -703.687 where: short stacking energy: -280.966 Base-Backbone interact. energy: -1.548 local terms energy: -299.926280 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -974.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.336372 (E_RNA) where: Base-Base interactions energy: -675.128 where: short stacking energy: -275.303 Base-Backbone interact. energy: -0.760 local terms energy: -301.448948 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -80.746 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -963.054948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.054948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.800210 (E_RNA) where: Base-Base interactions energy: -663.827 where: short stacking energy: -271.836 Base-Backbone interact. energy: -0.459 local terms energy: -302.514000 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -938.856489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.856489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.714489 (E_RNA) where: Base-Base interactions energy: -655.355 where: short stacking energy: -273.080 Base-Backbone interact. energy: -2.049 local terms energy: -290.310488 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -90.533 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -917.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.409378 (E_RNA) where: Base-Base interactions energy: -650.562 where: short stacking energy: -281.400 Base-Backbone interact. energy: -1.179 local terms energy: -269.667841 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -82.209 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -804.284901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.284901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.650298 (E_RNA) where: Base-Base interactions energy: -554.507 where: short stacking energy: -231.644 Base-Backbone interact. energy: 0.037 local terms energy: -258.180441 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1134.827878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.827878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.419937 (E_RNA) where: Base-Base interactions energy: -799.140 where: short stacking energy: -337.541 Base-Backbone interact. energy: -1.044 local terms energy: -338.236258 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -104.729 Dist. restrs. and SS energy: 3.592 (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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1105.279924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.279924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.782162 (E_RNA) where: Base-Base interactions energy: -765.486 where: short stacking energy: -338.711 Base-Backbone interact. energy: -1.775 local terms energy: -340.521075 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -72.693 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -100.509 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1084.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.176765 (E_RNA) where: Base-Base interactions energy: -757.490 where: short stacking energy: -325.867 Base-Backbone interact. energy: -1.230 local terms energy: -328.456516 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -100.056 Dist. restrs. and SS energy: 3.104 (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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1061.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.213329 (E_RNA) where: Base-Base interactions energy: -748.305 where: short stacking energy: -312.779 Base-Backbone interact. energy: -0.887 local terms energy: -315.021688 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -90.207 Dist. restrs. and SS energy: 2.613 (S_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: -1019.346839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.346839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.394434 (E_RNA) where: Base-Base interactions energy: -720.466 where: short stacking energy: -290.967 Base-Backbone interact. energy: -0.303 local terms energy: -301.625656 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 3.048 (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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -999.200857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.200857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.511090 (E_RNA) where: Base-Base interactions energy: -717.732 where: short stacking energy: -306.581 Base-Backbone interact. energy: -0.955 local terms energy: -287.824319 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -88.317 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -949.321307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.321307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.149256 (E_RNA) where: Base-Base interactions energy: -693.645 where: short stacking energy: -288.475 Base-Backbone interact. energy: -0.027 local terms energy: -263.477027 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -937.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.907027 (E_RNA) where: Base-Base interactions energy: -665.616 where: short stacking energy: -276.727 Base-Backbone interact. energy: -0.936 local terms energy: -276.354668 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -814.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.935914 (E_RNA) where: Base-Base interactions energy: -580.630 where: short stacking energy: -250.063 Base-Backbone interact. energy: -2.616 local terms energy: -237.689683 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 6.157 (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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -868.513216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.513216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.092020 (E_RNA) where: Base-Base interactions energy: -628.431 where: short stacking energy: -262.268 Base-Backbone interact. energy: -1.103 local terms energy: -244.557856 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1126.708906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.708906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.128692 (E_RNA) where: Base-Base interactions energy: -780.199 where: short stacking energy: -340.573 Base-Backbone interact. energy: 0.645 local terms energy: -350.574400 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -101.261 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1138.771708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.771708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.406454 (E_RNA) where: Base-Base interactions energy: -787.989 where: short stacking energy: -328.859 Base-Backbone interact. energy: -1.391 local terms energy: -352.026628 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -100.122 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1084.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.779779 (E_RNA) where: Base-Base interactions energy: -749.342 where: short stacking energy: -321.291 Base-Backbone interact. energy: -4.275 local terms energy: -335.163120 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -99.263 Dist. restrs. and SS energy: 3.858 (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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1063.222610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.222610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.349198 (E_RNA) where: Base-Base interactions energy: -737.920 where: short stacking energy: -320.366 Base-Backbone interact. energy: -0.614 local terms energy: -325.815039 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -94.327 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1025.214856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.911959 (E_RNA) where: Base-Base interactions energy: -722.256 where: short stacking energy: -288.734 Base-Backbone interact. energy: -1.156 local terms energy: -302.499811 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -90.534 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -962.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.731538 (E_RNA) where: Base-Base interactions energy: -688.084 where: short stacking energy: -279.597 Base-Backbone interact. energy: -1.317 local terms energy: -285.330591 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -88.768 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -969.136231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.136231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.275697 (E_RNA) where: Base-Base interactions energy: -684.866 where: short stacking energy: -287.554 Base-Backbone interact. energy: 0.493 local terms energy: -288.902583 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -85.194 Dist. restrs. and SS energy: 4.139 (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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -943.521682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.521682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.133817 (E_RNA) where: Base-Base interactions energy: -676.028 where: short stacking energy: -269.033 Base-Backbone interact. energy: -1.071 local terms energy: -271.034927 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: 4.612 (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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -798.541208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.732933 (E_RNA) where: Base-Base interactions energy: -570.099 where: short stacking energy: -233.923 Base-Backbone interact. energy: 1.505 local terms energy: -242.139090 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: 12.192 (S_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: 97 Temperature: 1.350000 Total energy: -891.393689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.393689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.844103 (E_RNA) where: Base-Base interactions energy: -640.991 where: short stacking energy: -262.993 Base-Backbone interact. energy: 0.557 local terms energy: -261.410069 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -77.760 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1128.326975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.326975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.483095 (E_RNA) where: Base-Base interactions energy: -786.319 where: short stacking energy: -325.479 Base-Backbone interact. energy: 1.490 local terms energy: -346.654254 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -50.677 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1083.576971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.576971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.947251 (E_RNA) where: Base-Base interactions energy: -762.714 where: short stacking energy: -325.637 Base-Backbone interact. energy: -3.492 local terms energy: -320.741745 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -101.892 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1067.683098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.683098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.260535 (E_RNA) where: Base-Base interactions energy: -737.979 where: short stacking energy: -318.454 Base-Backbone interact. energy: 0.046 local terms energy: -330.327875 where: bonds (distance) C4'-P energy: -62.809 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -92.157 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1057.901119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.901119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.125162 (E_RNA) where: Base-Base interactions energy: -735.055 where: short stacking energy: -314.320 Base-Backbone interact. energy: -0.412 local terms energy: -324.658825 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -70.738 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -94.315 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -981.204843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.204843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.329263 (E_RNA) where: Base-Base interactions energy: -686.003 where: short stacking energy: -285.922 Base-Backbone interact. energy: -0.671 local terms energy: -301.655270 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -84.317 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -985.639194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.639194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.556367 (E_RNA) where: Base-Base interactions energy: -678.484 where: short stacking energy: -290.636 Base-Backbone interact. energy: -1.169 local terms energy: -306.903392 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -88.604 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -973.657915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.657915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.303624 (E_RNA) where: Base-Base interactions energy: -698.388 where: short stacking energy: -303.716 Base-Backbone interact. energy: 1.701 local terms energy: -281.616446 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -939.401270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.401270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.009348 (E_RNA) where: Base-Base interactions energy: -648.584 where: short stacking energy: -263.081 Base-Backbone interact. energy: -1.302 local terms energy: -293.124021 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -939.973303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.973303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.238963 (E_RNA) where: Base-Base interactions energy: -651.186 where: short stacking energy: -270.185 Base-Backbone interact. energy: -1.375 local terms energy: -293.678097 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -799.304905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.304905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.791586 (E_RNA) where: Base-Base interactions energy: -564.359 where: short stacking energy: -229.701 Base-Backbone interact. energy: -0.729 local terms energy: -244.703924 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 10.487 (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: 99 Temperature: 0.900000 Total energy: -1149.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.003372 (E_RNA) where: Base-Base interactions energy: -803.580 where: short stacking energy: -346.532 Base-Backbone interact. energy: -1.580 local terms energy: -347.843142 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -104.782 Dist. restrs. and SS energy: 3.064 (S_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: 99 Temperature: 0.950000 Total energy: -1087.510084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.510084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.299357 (E_RNA) where: Base-Base interactions energy: -764.156 where: short stacking energy: -319.920 Base-Backbone interact. energy: 0.921 local terms energy: -325.063973 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -93.967 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1076.265236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.265236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.792891 (E_RNA) where: Base-Base interactions energy: -772.632 where: short stacking energy: -328.435 Base-Backbone interact. energy: -0.607 local terms energy: -305.554201 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -92.725 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1052.552193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.552193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.739764 (E_RNA) where: Base-Base interactions energy: -738.602 where: short stacking energy: -312.314 Base-Backbone interact. energy: -0.115 local terms energy: -317.022246 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -96.156 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1000.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.103730 (E_RNA) where: Base-Base interactions energy: -706.080 where: short stacking energy: -306.166 Base-Backbone interact. energy: -0.529 local terms energy: -305.495118 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -90.829 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -971.828080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.828080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.296030 (E_RNA) where: Base-Base interactions energy: -683.704 where: short stacking energy: -294.421 Base-Backbone interact. energy: 2.018 local terms energy: -296.610225 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -84.152 Dist. restrs. and SS energy: 6.468 (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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -961.237271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.237271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.435198 (E_RNA) where: Base-Base interactions energy: -677.973 where: short stacking energy: -279.223 Base-Backbone interact. energy: -0.471 local terms energy: -284.991442 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -939.781429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.781429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.863994 (E_RNA) where: Base-Base interactions energy: -644.171 where: short stacking energy: -281.641 Base-Backbone interact. energy: -1.202 local terms energy: -298.491772 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -901.235994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.235994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.036101 (E_RNA) where: Base-Base interactions energy: -650.718 where: short stacking energy: -265.299 Base-Backbone interact. energy: 2.621 local terms energy: -257.939050 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: 4.800 (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: 99 Temperature: 1.350000 Total energy: -803.072555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.072555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.508646 (E_RNA) where: Base-Base interactions energy: -563.902 where: short stacking energy: -244.062 Base-Backbone interact. energy: 0.802 local terms energy: -252.409141 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1132.744581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.744581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.331738 (E_RNA) where: Base-Base interactions energy: -796.919 where: short stacking energy: -341.280 Base-Backbone interact. energy: -2.039 local terms energy: -336.373109 where: bonds (distance) C4'-P energy: -61.920 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -101.379 Dist. restrs. and SS energy: 2.587 (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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1117.461932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.461932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.253055 (E_RNA) where: Base-Base interactions energy: -766.945 where: short stacking energy: -335.662 Base-Backbone interact. energy: -1.202 local terms energy: -352.105529 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -65.274 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -103.338 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1068.902289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.902289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.455019 (E_RNA) where: Base-Base interactions energy: -740.239 where: short stacking energy: -318.035 Base-Backbone interact. energy: 0.209 local terms energy: -332.424984 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -101.028 Dist. restrs. and SS energy: 3.553 (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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1045.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.898808 (E_RNA) where: Base-Base interactions energy: -726.903 where: short stacking energy: -291.051 Base-Backbone interact. energy: -0.178 local terms energy: -320.818066 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -69.059 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -90.906 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1002.326112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.326112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.961240 (E_RNA) where: Base-Base interactions energy: -701.439 where: short stacking energy: -293.517 Base-Backbone interact. energy: 1.182 local terms energy: -304.704076 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -86.991 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -970.685339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.685339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.005710 (E_RNA) where: Base-Base interactions energy: -657.047 where: short stacking energy: -275.212 Base-Backbone interact. energy: -1.055 local terms energy: -318.903047 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -85.914 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -937.013096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.013096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.473875 (E_RNA) where: Base-Base interactions energy: -664.366 where: short stacking energy: -271.604 Base-Backbone interact. energy: 0.345 local terms energy: -278.452892 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -911.486906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.486906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.701570 (E_RNA) where: Base-Base interactions energy: -635.818 where: short stacking energy: -270.895 Base-Backbone interact. energy: 1.043 local terms energy: -279.926013 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -914.788991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.788991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.426626 (E_RNA) where: Base-Base interactions energy: -643.469 where: short stacking energy: -262.585 Base-Backbone interact. energy: -0.502 local terms energy: -274.455125 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -80.832 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -785.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.893500 (E_RNA) where: Base-Base interactions energy: -533.818 where: short stacking energy: -219.820 Base-Backbone interact. energy: -1.266 local terms energy: -262.809936 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1138.125391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.125391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.376076 (E_RNA) where: Base-Base interactions energy: -787.071 where: short stacking energy: -352.132 Base-Backbone interact. energy: -0.181 local terms energy: -354.124140 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -111.224 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1095.675760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.675760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.381906 (E_RNA) where: Base-Base interactions energy: -775.460 where: short stacking energy: -327.474 Base-Backbone interact. energy: -1.268 local terms energy: -321.653992 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -95.117 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1091.242207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.242207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.168879 (E_RNA) where: Base-Base interactions energy: -772.632 where: short stacking energy: -326.655 Base-Backbone interact. energy: -2.717 local terms energy: -318.819961 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1033.162477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.162477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.236755 (E_RNA) where: Base-Base interactions energy: -720.433 where: short stacking energy: -291.612 Base-Backbone interact. energy: 0.607 local terms energy: -317.410854 where: bonds (distance) C4'-P energy: -68.820 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -88.183 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1021.322637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.322637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.482354 (E_RNA) where: Base-Base interactions energy: -695.473 where: short stacking energy: -291.778 Base-Backbone interact. energy: -1.173 local terms energy: -330.836046 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -90.303 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -982.516955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.516955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.906467 (E_RNA) where: Base-Base interactions energy: -691.725 where: short stacking energy: -298.739 Base-Backbone interact. energy: -0.439 local terms energy: -293.742640 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -84.774 Dist. restrs. and SS energy: 3.390 (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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -944.653876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.653876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.015799 (E_RNA) where: Base-Base interactions energy: -675.029 where: short stacking energy: -278.673 Base-Backbone interact. energy: 0.434 local terms energy: -277.420467 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -912.772253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.772253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.921320 (E_RNA) where: Base-Base interactions energy: -643.883 where: short stacking energy: -281.365 Base-Backbone interact. energy: -0.480 local terms energy: -274.558954 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -84.136 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -915.413407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.413407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.124373 (E_RNA) where: Base-Base interactions energy: -622.644 where: short stacking energy: -255.586 Base-Backbone interact. energy: 0.026 local terms energy: -297.506393 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -68.808 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -86.658 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -779.317543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.317543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.390989 (E_RNA) where: Base-Base interactions energy: -553.026 where: short stacking energy: -228.414 Base-Backbone interact. energy: -0.417 local terms energy: -236.947665 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1146.650997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.650997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.694007 (E_RNA) where: Base-Base interactions energy: -796.189 where: short stacking energy: -348.697 Base-Backbone interact. energy: -0.606 local terms energy: -351.899283 where: bonds (distance) C4'-P energy: -59.313 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -109.708 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1092.213945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.213945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.536459 (E_RNA) where: Base-Base interactions energy: -755.058 where: short stacking energy: -333.377 Base-Backbone interact. energy: -0.742 local terms energy: -338.736724 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1078.247033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.247033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.177621 (E_RNA) where: Base-Base interactions energy: -753.116 where: short stacking energy: -308.781 Base-Backbone interact. energy: -1.296 local terms energy: -325.765491 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -93.075 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1037.099699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.099699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.180087 (E_RNA) where: Base-Base interactions energy: -728.177 where: short stacking energy: -306.687 Base-Backbone interact. energy: -1.117 local terms energy: -311.886090 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -89.697 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1014.997937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.432339 (E_RNA) where: Base-Base interactions energy: -715.794 where: short stacking energy: -298.459 Base-Backbone interact. energy: -1.439 local terms energy: -303.198766 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1004.523050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.523050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.238054 (E_RNA) where: Base-Base interactions energy: -708.664 where: short stacking energy: -299.187 Base-Backbone interact. energy: 3.435 local terms energy: -304.009132 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -86.691 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -898.131721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.033293 (E_RNA) where: Base-Base interactions energy: -632.602 where: short stacking energy: -260.521 Base-Backbone interact. energy: -0.191 local terms energy: -272.240061 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 6.902 (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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -932.581989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.581989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.342643 (E_RNA) where: Base-Base interactions energy: -661.879 where: short stacking energy: -271.262 Base-Backbone interact. energy: 1.398 local terms energy: -273.860999 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -901.254686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.254686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.991773 (E_RNA) where: Base-Base interactions energy: -621.445 where: short stacking energy: -250.220 Base-Backbone interact. energy: 2.651 local terms energy: -288.198421 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -77.653 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -805.120389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.120389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.355657 (E_RNA) where: Base-Base interactions energy: -542.685 where: short stacking energy: -228.765 Base-Backbone interact. energy: 1.111 local terms energy: -272.782052 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 9.235 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1163.488091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.488091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.423246 (E_RNA) where: Base-Base interactions energy: -815.060 where: short stacking energy: -351.965 Base-Backbone interact. energy: -0.160 local terms energy: -351.203857 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -106.827 Dist. restrs. and SS energy: 2.935 (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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1101.029530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.029530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.417156 (E_RNA) where: Base-Base interactions energy: -767.969 where: short stacking energy: -334.823 Base-Backbone interact. energy: -0.612 local terms energy: -332.836808 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -101.298 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1070.450531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.450531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.892372 (E_RNA) where: Base-Base interactions energy: -741.107 where: short stacking energy: -321.974 Base-Backbone interact. energy: 0.475 local terms energy: -333.260529 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -99.826 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1028.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.752501 (E_RNA) where: Base-Base interactions energy: -707.973 where: short stacking energy: -317.553 Base-Backbone interact. energy: -0.787 local terms energy: -321.991812 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -64.961 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -92.328 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -992.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.621540 (E_RNA) where: Base-Base interactions energy: -689.382 where: short stacking energy: -296.556 Base-Backbone interact. energy: -0.294 local terms energy: -305.946015 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1000.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.112561 (E_RNA) where: Base-Base interactions energy: -691.077 where: short stacking energy: -282.717 Base-Backbone interact. energy: 4.251 local terms energy: -317.286720 where: bonds (distance) C4'-P energy: -65.177 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -88.350 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -923.437224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.911231 (E_RNA) where: Base-Base interactions energy: -645.720 where: short stacking energy: -257.483 Base-Backbone interact. energy: -2.624 local terms energy: -285.567396 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -78.218 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -921.234133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.234133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.671471 (E_RNA) where: Base-Base interactions energy: -654.193 where: short stacking energy: -257.059 Base-Backbone interact. energy: 1.685 local terms energy: -273.164334 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -70.621 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -919.812109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.812109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.071497 (E_RNA) where: Base-Base interactions energy: -666.866 where: short stacking energy: -267.169 Base-Backbone interact. energy: -0.665 local terms energy: -254.540741 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -76.934 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -778.912953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.912953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.045839 (E_RNA) where: Base-Base interactions energy: -543.384 where: short stacking energy: -232.391 Base-Backbone interact. energy: -0.790 local terms energy: -241.871376 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -60.371 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1116.861955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.861955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.729911 (E_RNA) where: Base-Base interactions energy: -775.881 where: short stacking energy: -320.692 Base-Backbone interact. energy: -1.735 local terms energy: -340.113217 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -99.413 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1104.536294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.536294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.637938 (E_RNA) where: Base-Base interactions energy: -775.715 where: short stacking energy: -334.628 Base-Backbone interact. energy: 4.587 local terms energy: -335.510056 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -97.985 Dist. restrs. and SS energy: 2.102 (S_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: 104 Temperature: 1.000000 Total energy: -1047.241703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.241703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.154129 (E_RNA) where: Base-Base interactions energy: -730.664 where: short stacking energy: -308.373 Base-Backbone interact. energy: -0.400 local terms energy: -317.089646 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -89.786 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1036.715946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.715946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.660107 (E_RNA) where: Base-Base interactions energy: -725.287 where: short stacking energy: -309.037 Base-Backbone interact. energy: 3.005 local terms energy: -317.378483 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -94.427 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1012.281507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.281507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.845578 (E_RNA) where: Base-Base interactions energy: -724.477 where: short stacking energy: -311.496 Base-Backbone interact. energy: -0.186 local terms energy: -291.182927 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -87.370 Dist. restrs. and SS energy: 3.564 (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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -964.769316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.769316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.528271 (E_RNA) where: Base-Base interactions energy: -691.813 where: short stacking energy: -296.650 Base-Backbone interact. energy: 1.174 local terms energy: -277.888830 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: 3.759 (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: 104 Temperature: 1.200000 Total energy: -918.103930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.103930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.621127 (E_RNA) where: Base-Base interactions energy: -650.095 where: short stacking energy: -279.916 Base-Backbone interact. energy: 10.042 local terms energy: -285.568427 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -84.425 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -889.273119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.273119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.617480 (E_RNA) where: Base-Base interactions energy: -634.638 where: short stacking energy: -255.610 Base-Backbone interact. energy: -0.236 local terms energy: -263.743727 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -819.879877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.879877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.372891 (E_RNA) where: Base-Base interactions energy: -584.586 where: short stacking energy: -259.803 Base-Backbone interact. energy: -0.993 local terms energy: -251.793975 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -75.937 Dist. restrs. and SS energy: 17.493 (S_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: 104 Temperature: 1.350000 Total energy: -890.532533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.532533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.116583 (E_RNA) where: Base-Base interactions energy: -641.315 where: short stacking energy: -262.630 Base-Backbone interact. energy: 4.506 local terms energy: -255.306894 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -76.854 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1121.055433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.055433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.668524 (E_RNA) where: Base-Base interactions energy: -789.059 where: short stacking energy: -333.809 Base-Backbone interact. energy: -2.108 local terms energy: -333.501991 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -68.532 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -96.304 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1110.009816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.009816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.889115 (E_RNA) where: Base-Base interactions energy: -766.912 where: short stacking energy: -333.553 Base-Backbone interact. energy: 0.389 local terms energy: -347.366398 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -103.864 Dist. restrs. and SS energy: 3.879 (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: 105 Temperature: 1.000000 Total energy: -1049.437544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.437544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.102931 (E_RNA) where: Base-Base interactions energy: -729.045 where: short stacking energy: -310.589 Base-Backbone interact. energy: -3.714 local terms energy: -317.343968 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -93.078 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1045.646725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.646725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.387153 (E_RNA) where: Base-Base interactions energy: -728.274 where: short stacking energy: -304.711 Base-Backbone interact. energy: -0.706 local terms energy: -319.407209 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -88.895 Dist. restrs. and SS energy: 2.740 (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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1005.961544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.961544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.157567 (E_RNA) where: Base-Base interactions energy: -701.738 where: short stacking energy: -292.604 Base-Backbone interact. energy: -1.645 local terms energy: -306.774677 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -90.623 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -954.124053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.124053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.760294 (E_RNA) where: Base-Base interactions energy: -674.861 where: short stacking energy: -285.000 Base-Backbone interact. energy: 1.110 local terms energy: -290.010002 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -84.925 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -958.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.692600 (E_RNA) where: Base-Base interactions energy: -681.244 where: short stacking energy: -292.262 Base-Backbone interact. energy: 1.900 local terms energy: -281.348117 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -870.423766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.423766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.131319 (E_RNA) where: Base-Base interactions energy: -613.041 where: short stacking energy: -249.035 Base-Backbone interact. energy: 1.428 local terms energy: -266.518166 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -816.697083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.697083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.083134 (E_RNA) where: Base-Base interactions energy: -592.040 where: short stacking energy: -247.105 Base-Backbone interact. energy: -0.427 local terms energy: -235.616024 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: 11.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -895.115535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.115535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.876670 (E_RNA) where: Base-Base interactions energy: -605.244 where: short stacking energy: -272.223 Base-Backbone interact. energy: -0.903 local terms energy: -293.729642 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1124.805684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.805684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.697134 (E_RNA) where: Base-Base interactions energy: -773.858 where: short stacking energy: -333.871 Base-Backbone interact. energy: -0.379 local terms energy: -353.460562 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -101.600 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1110.969000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.969000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.694618 (E_RNA) where: Base-Base interactions energy: -765.103 where: short stacking energy: -330.146 Base-Backbone interact. energy: -0.197 local terms energy: -348.395562 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -101.896 Dist. restrs. and SS energy: 2.726 (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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1069.199615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.199615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.313639 (E_RNA) where: Base-Base interactions energy: -740.612 where: short stacking energy: -315.384 Base-Backbone interact. energy: -0.024 local terms energy: -329.677755 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -69.120 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -98.098 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1036.219737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.219737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.255046 (E_RNA) where: Base-Base interactions energy: -724.570 where: short stacking energy: -299.881 Base-Backbone interact. energy: -0.239 local terms energy: -312.445771 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -88.299 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -988.272702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.272702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.135686 (E_RNA) where: Base-Base interactions energy: -703.192 where: short stacking energy: -293.945 Base-Backbone interact. energy: -0.906 local terms energy: -291.037907 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -92.478 Dist. restrs. and SS energy: 6.863 (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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -975.486741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.486741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.793334 (E_RNA) where: Base-Base interactions energy: -695.654 where: short stacking energy: -280.064 Base-Backbone interact. energy: 0.533 local terms energy: -283.672863 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -73.131 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -949.802616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.802616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.465064 (E_RNA) where: Base-Base interactions energy: -666.566 where: short stacking energy: -274.098 Base-Backbone interact. energy: 2.238 local terms energy: -287.137164 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -892.557552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.557552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.126835 (E_RNA) where: Base-Base interactions energy: -641.213 where: short stacking energy: -259.457 Base-Backbone interact. energy: 1.176 local terms energy: -260.090040 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -819.020436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.020436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.314583 (E_RNA) where: Base-Base interactions energy: -607.176 where: short stacking energy: -251.803 Base-Backbone interact. energy: -1.508 local terms energy: -221.630825 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -849.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.549500 (E_RNA) where: Base-Base interactions energy: -604.728 where: short stacking energy: -244.056 Base-Backbone interact. energy: -1.492 local terms energy: -244.329899 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1129.129461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.129461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.067875 (E_RNA) where: Base-Base interactions energy: -793.521 where: short stacking energy: -340.116 Base-Backbone interact. energy: -0.263 local terms energy: -339.284109 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -100.980 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1103.064119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.064119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.200227 (E_RNA) where: Base-Base interactions energy: -763.814 where: short stacking energy: -327.112 Base-Backbone interact. energy: 0.420 local terms energy: -341.806648 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -99.332 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1058.920309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.920309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.731964 (E_RNA) where: Base-Base interactions energy: -737.742 where: short stacking energy: -316.131 Base-Backbone interact. energy: -0.112 local terms energy: -321.877193 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1057.788449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.788449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.071732 (E_RNA) where: Base-Base interactions energy: -719.745 where: short stacking energy: -285.825 Base-Backbone interact. energy: -1.851 local terms energy: -337.476097 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -93.267 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -982.921553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.921553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.941697 (E_RNA) where: Base-Base interactions energy: -688.607 where: short stacking energy: -291.046 Base-Backbone interact. energy: -0.960 local terms energy: -298.374468 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -83.280 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -978.844150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.844150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.961593 (E_RNA) where: Base-Base interactions energy: -694.312 where: short stacking energy: -263.603 Base-Backbone interact. energy: 2.384 local terms energy: -292.033974 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: 5.117 (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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -964.992045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.992045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.111505 (E_RNA) where: Base-Base interactions energy: -665.433 where: short stacking energy: -285.911 Base-Backbone interact. energy: -0.995 local terms energy: -303.683887 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -65.858 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -80.925 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -905.673502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.673502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.689582 (E_RNA) where: Base-Base interactions energy: -647.765 where: short stacking energy: -254.564 Base-Backbone interact. energy: 4.713 local terms energy: -270.638076 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -72.426 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -802.997948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.997948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.622813 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -228.370 Base-Backbone interact. energy: 4.860 local terms energy: -272.954424 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -74.173 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -874.460820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.460820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.368541 (E_RNA) where: Base-Base interactions energy: -633.592 where: short stacking energy: -255.964 Base-Backbone interact. energy: 0.213 local terms energy: -245.989629 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1116.563558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.794334 (E_RNA) where: Base-Base interactions energy: -772.900 where: short stacking energy: -343.142 Base-Backbone interact. energy: -1.898 local terms energy: -343.996074 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -68.808 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -103.852 Dist. restrs. and SS energy: 2.231 (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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1114.875784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.875784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.665265 (E_RNA) where: Base-Base interactions energy: -774.792 where: short stacking energy: -322.875 Base-Backbone interact. energy: -1.054 local terms energy: -341.819594 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1055.872146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.872146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.769746 (E_RNA) where: Base-Base interactions energy: -728.007 where: short stacking energy: -302.107 Base-Backbone interact. energy: -0.505 local terms energy: -328.258187 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1065.170475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.170475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.613511 (E_RNA) where: Base-Base interactions energy: -740.127 where: short stacking energy: -317.496 Base-Backbone interact. energy: 0.740 local terms energy: -329.226534 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -958.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.065302 (E_RNA) where: Base-Base interactions energy: -676.413 where: short stacking energy: -287.498 Base-Backbone interact. energy: 0.884 local terms energy: -285.536223 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -956.609438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.609438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.204360 (E_RNA) where: Base-Base interactions energy: -664.379 where: short stacking energy: -279.368 Base-Backbone interact. energy: -0.001 local terms energy: -300.824071 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -919.265847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.265847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.932643 (E_RNA) where: Base-Base interactions energy: -652.669 where: short stacking energy: -268.648 Base-Backbone interact. energy: 2.762 local terms energy: -278.025753 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: 8.667 (S_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: 108 Temperature: 1.250000 Total energy: -962.945781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.945781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.844193 (E_RNA) where: Base-Base interactions energy: -709.952 where: short stacking energy: -297.866 Base-Backbone interact. energy: 0.376 local terms energy: -257.268365 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -88.703 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -936.136733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.136733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.156923 (E_RNA) where: Base-Base interactions energy: -653.764 where: short stacking energy: -277.802 Base-Backbone interact. energy: -0.380 local terms energy: -286.012408 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -815.944057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.944057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.633945 (E_RNA) where: Base-Base interactions energy: -559.358 where: short stacking energy: -248.263 Base-Backbone interact. energy: -2.780 local terms energy: -269.495591 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1139.845037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.845037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.555680 (E_RNA) where: Base-Base interactions energy: -789.592 where: short stacking energy: -330.443 Base-Backbone interact. energy: -1.217 local terms energy: -351.746258 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -100.612 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1106.586150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.586150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.731935 (E_RNA) where: Base-Base interactions energy: -777.036 where: short stacking energy: -322.003 Base-Backbone interact. energy: -0.912 local terms energy: -330.783407 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: 2.146 (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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1060.189798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.189798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.646317 (E_RNA) where: Base-Base interactions energy: -739.751 where: short stacking energy: -310.809 Base-Backbone interact. energy: -0.186 local terms energy: -321.709881 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -92.654 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1045.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.388752 (E_RNA) where: Base-Base interactions energy: -745.109 where: short stacking energy: -303.094 Base-Backbone interact. energy: -1.678 local terms energy: -300.600960 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 2.052 (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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -945.306046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.306046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.929323 (E_RNA) where: Base-Base interactions energy: -665.695 where: short stacking energy: -272.909 Base-Backbone interact. energy: 5.525 local terms energy: -287.759900 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -964.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.971866 (E_RNA) where: Base-Base interactions energy: -674.917 where: short stacking energy: -282.192 Base-Backbone interact. energy: -1.846 local terms energy: -293.208836 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -78.845 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -905.222263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.221279 (E_RNA) where: Base-Base interactions energy: -636.324 where: short stacking energy: -265.419 Base-Backbone interact. energy: 2.518 local terms energy: -281.415219 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: 9.999 (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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -930.976143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.976143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.560650 (E_RNA) where: Base-Base interactions energy: -666.826 where: short stacking energy: -284.199 Base-Backbone interact. energy: -0.888 local terms energy: -265.846461 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: 2.585 (S_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: 109 Temperature: 1.300000 Total energy: -941.358279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.358279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.288910 (E_RNA) where: Base-Base interactions energy: -663.614 where: short stacking energy: -284.157 Base-Backbone interact. energy: -1.103 local terms energy: -279.571972 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -816.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.250485 (E_RNA) where: Base-Base interactions energy: -590.792 where: short stacking energy: -240.329 Base-Backbone interact. energy: 0.206 local terms energy: -236.664783 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -60.840 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1134.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.984807 (E_RNA) where: Base-Base interactions energy: -792.110 where: short stacking energy: -345.826 Base-Backbone interact. energy: -1.723 local terms energy: -343.151454 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1108.374942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.880124 (E_RNA) where: Base-Base interactions energy: -781.299 where: short stacking energy: -335.752 Base-Backbone interact. energy: -2.035 local terms energy: -327.546480 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -99.259 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1079.527675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.527675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.218788 (E_RNA) where: Base-Base interactions energy: -761.429 where: short stacking energy: -325.876 Base-Backbone interact. energy: 0.080 local terms energy: -320.869714 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -93.813 Dist. restrs. and SS energy: 2.691 (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: 110 Temperature: 1.050000 Total energy: -1058.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.571171 (E_RNA) where: Base-Base interactions energy: -735.906 where: short stacking energy: -294.464 Base-Backbone interact. energy: -0.316 local terms energy: -323.348918 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -956.219953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.219953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.734802 (E_RNA) where: Base-Base interactions energy: -670.960 where: short stacking energy: -273.689 Base-Backbone interact. energy: -0.141 local terms energy: -291.634302 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -960.227041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.227041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.565883 (E_RNA) where: Base-Base interactions energy: -665.146 where: short stacking energy: -267.802 Base-Backbone interact. energy: 3.351 local terms energy: -302.770780 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -894.888662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.888662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.084015 (E_RNA) where: Base-Base interactions energy: -623.131 where: short stacking energy: -262.979 Base-Backbone interact. energy: -1.022 local terms energy: -283.930721 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: 13.195 (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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -944.955966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.955966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.609167 (E_RNA) where: Base-Base interactions energy: -664.882 where: short stacking energy: -274.050 Base-Backbone interact. energy: -0.897 local terms energy: -281.829733 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 2.653 (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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -945.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.082802 (E_RNA) where: Base-Base interactions energy: -663.720 where: short stacking energy: -282.143 Base-Backbone interact. energy: 2.370 local terms energy: -286.732702 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -88.170 Dist. restrs. and SS energy: 2.741 (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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -787.763385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.763385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.092022 (E_RNA) where: Base-Base interactions energy: -563.330 where: short stacking energy: -231.233 Base-Backbone interact. energy: 1.141 local terms energy: -235.902411 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1127.760000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.760000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.361273 (E_RNA) where: Base-Base interactions energy: -776.296 where: short stacking energy: -330.235 Base-Backbone interact. energy: 0.311 local terms energy: -353.376707 where: bonds (distance) C4'-P energy: -65.882 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -96.479 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1100.456236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.456236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.767832 (E_RNA) where: Base-Base interactions energy: -774.226 where: short stacking energy: -331.477 Base-Backbone interact. energy: 0.386 local terms energy: -328.928280 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -100.784 Dist. restrs. and SS energy: 2.312 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1082.146727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.146727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.665378 (E_RNA) where: Base-Base interactions energy: -766.129 where: short stacking energy: -341.933 Base-Backbone interact. energy: -0.575 local terms energy: -317.961486 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -100.401 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1036.858153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.858153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.916023 (E_RNA) where: Base-Base interactions energy: -725.328 where: short stacking energy: -304.357 Base-Backbone interact. energy: 2.818 local terms energy: -317.405994 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -95.088 Dist. restrs. and SS energy: 3.058 (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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -961.784438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.784438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.121264 (E_RNA) where: Base-Base interactions energy: -678.847 where: short stacking energy: -287.865 Base-Backbone interact. energy: -0.493 local terms energy: -284.781675 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -80.124 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -951.445658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.445658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.391114 (E_RNA) where: Base-Base interactions energy: -676.718 where: short stacking energy: -277.372 Base-Backbone interact. energy: -1.060 local terms energy: -280.613571 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: 6.945 (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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -912.693147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.693147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.048534 (E_RNA) where: Base-Base interactions energy: -663.523 where: short stacking energy: -268.980 Base-Backbone interact. energy: -0.460 local terms energy: -256.065011 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -74.218 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: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -922.465567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.465567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.205966 (E_RNA) where: Base-Base interactions energy: -674.054 where: short stacking energy: -264.376 Base-Backbone interact. energy: -0.698 local terms energy: -250.454255 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -898.513040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.513040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.831504 (E_RNA) where: Base-Base interactions energy: -628.140 where: short stacking energy: -260.128 Base-Backbone interact. energy: -0.794 local terms energy: -273.897853 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -797.233770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.233770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.293376 (E_RNA) where: Base-Base interactions energy: -560.134 where: short stacking energy: -233.497 Base-Backbone interact. energy: 2.116 local terms energy: -251.274828 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 12.060 (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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1122.637851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.637851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.442231 (E_RNA) where: Base-Base interactions energy: -793.137 where: short stacking energy: -338.135 Base-Backbone interact. energy: -1.060 local terms energy: -330.245160 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -100.007 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1097.654047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.654047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.280944 (E_RNA) where: Base-Base interactions energy: -778.568 where: short stacking energy: -315.838 Base-Backbone interact. energy: -0.811 local terms energy: -320.901166 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -98.895 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1078.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.951802 (E_RNA) where: Base-Base interactions energy: -737.312 where: short stacking energy: -322.354 Base-Backbone interact. energy: 1.527 local terms energy: -344.166181 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1039.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.333514 (E_RNA) where: Base-Base interactions energy: -732.213 where: short stacking energy: -307.770 Base-Backbone interact. energy: -1.545 local terms energy: -310.575715 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -90.858 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -983.781046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.781046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.359958 (E_RNA) where: Base-Base interactions energy: -706.198 where: short stacking energy: -288.014 Base-Backbone interact. energy: -0.736 local terms energy: -282.425967 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 5.579 (S_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: 112 Temperature: 1.150000 Total energy: -957.331349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.331349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.416103 (E_RNA) where: Base-Base interactions energy: -676.005 where: short stacking energy: -279.765 Base-Backbone interact. energy: -0.060 local terms energy: -286.351165 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -969.564519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.564519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.484461 (E_RNA) where: Base-Base interactions energy: -689.216 where: short stacking energy: -284.607 Base-Backbone interact. energy: -0.526 local terms energy: -288.741814 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -78.857 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -894.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.321447 (E_RNA) where: Base-Base interactions energy: -639.578 where: short stacking energy: -263.161 Base-Backbone interact. energy: 2.329 local terms energy: -264.072228 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -890.877690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.877690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.052551 (E_RNA) where: Base-Base interactions energy: -633.228 where: short stacking energy: -270.568 Base-Backbone interact. energy: 4.693 local terms energy: -267.518073 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -793.739903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.739903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.852269 (E_RNA) where: Base-Base interactions energy: -552.129 where: short stacking energy: -244.580 Base-Backbone interact. energy: 5.413 local terms energy: -262.136451 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -62.436 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 15.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1145.174003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.724222 (E_RNA) where: Base-Base interactions energy: -809.084 where: short stacking energy: -339.535 Base-Backbone interact. energy: -0.284 local terms energy: -338.356301 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -52.132 tors. eta vs tors. theta energy: -102.655 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1093.026092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.026092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.957279 (E_RNA) where: Base-Base interactions energy: -766.343 where: short stacking energy: -331.802 Base-Backbone interact. energy: -0.915 local terms energy: -328.699250 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -97.465 Dist. restrs. and SS energy: 2.931 (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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1072.907149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.907149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.022658 (E_RNA) where: Base-Base interactions energy: -765.969 where: short stacking energy: -325.604 Base-Backbone interact. energy: -0.665 local terms energy: -309.388830 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -96.469 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1028.633350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.633350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.416024 (E_RNA) where: Base-Base interactions energy: -730.122 where: short stacking energy: -309.857 Base-Backbone interact. energy: -0.434 local terms energy: -299.859556 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -94.702 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -977.852675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.852675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.812127 (E_RNA) where: Base-Base interactions energy: -689.979 where: short stacking energy: -291.998 Base-Backbone interact. energy: -1.428 local terms energy: -289.404794 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -980.081206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.081206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.544634 (E_RNA) where: Base-Base interactions energy: -680.633 where: short stacking energy: -280.791 Base-Backbone interact. energy: -1.214 local terms energy: -299.697597 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -931.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.892739 (E_RNA) where: Base-Base interactions energy: -654.279 where: short stacking energy: -278.827 Base-Backbone interact. energy: -1.611 local terms energy: -281.002135 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -83.427 Dist. restrs. and SS energy: 5.880 (S_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: 113 Temperature: 1.250000 Total energy: -897.806293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.806293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.915185 (E_RNA) where: Base-Base interactions energy: -633.562 where: short stacking energy: -276.929 Base-Backbone interact. energy: 0.158 local terms energy: -269.510819 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -874.799433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.799433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.310885 (E_RNA) where: Base-Base interactions energy: -609.242 where: short stacking energy: -246.780 Base-Backbone interact. energy: 0.415 local terms energy: -271.483799 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 5.511 (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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -775.647137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.647137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.787978 (E_RNA) where: Base-Base interactions energy: -539.658 where: short stacking energy: -230.297 Base-Backbone interact. energy: -2.666 local terms energy: -246.464364 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 13.141 (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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1147.883749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.883749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.986086 (E_RNA) where: Base-Base interactions energy: -814.468 where: short stacking energy: -336.579 Base-Backbone interact. energy: -1.431 local terms energy: -335.087726 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -100.919 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. 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: -1100.401034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.401034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.880809 (E_RNA) where: Base-Base interactions energy: -778.580 where: short stacking energy: -337.525 Base-Backbone interact. energy: 0.099 local terms energy: -324.399455 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -100.160 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1063.996049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.996049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.711811 (E_RNA) where: Base-Base interactions energy: -747.534 where: short stacking energy: -316.385 Base-Backbone interact. energy: -1.650 local terms energy: -316.527766 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -89.202 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1064.365241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.365241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.214576 (E_RNA) where: Base-Base interactions energy: -750.407 where: short stacking energy: -321.367 Base-Backbone interact. energy: 0.752 local terms energy: -318.559506 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -97.035 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -999.976810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.976810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.955622 (E_RNA) where: Base-Base interactions energy: -703.807 where: short stacking energy: -275.151 Base-Backbone interact. energy: -0.686 local terms energy: -296.462739 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -81.145 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -964.705488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.705488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.137026 (E_RNA) where: Base-Base interactions energy: -670.675 where: short stacking energy: -285.040 Base-Backbone interact. energy: 0.324 local terms energy: -296.785859 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: 2.432 (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: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -937.344733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.344733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.785574 (E_RNA) where: Base-Base interactions energy: -651.026 where: short stacking energy: -270.593 Base-Backbone interact. energy: 0.824 local terms energy: -293.583752 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -67.388 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -911.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.511313 (E_RNA) where: Base-Base interactions energy: -636.635 where: short stacking energy: -263.052 Base-Backbone interact. energy: 5.957 local terms energy: -288.832658 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: 7.820 (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: 114 Temperature: 1.300000 Total energy: -866.929638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.929638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.561244 (E_RNA) where: Base-Base interactions energy: -605.406 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.184 local terms energy: -267.971764 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -65.500 Dist. restrs. and SS energy: 6.632 (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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -792.684957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.684957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.831525 (E_RNA) where: Base-Base interactions energy: -560.759 where: short stacking energy: -238.717 Base-Backbone interact. energy: 0.738 local terms energy: -254.809995 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 22.147 (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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1141.369745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.369745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.032833 (E_RNA) where: Base-Base interactions energy: -806.946 where: short stacking energy: -340.704 Base-Backbone interact. energy: -0.059 local terms energy: -338.028274 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -70.693 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -98.624 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1083.673276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.673276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.480393 (E_RNA) where: Base-Base interactions energy: -751.069 where: short stacking energy: -314.542 Base-Backbone interact. energy: -0.830 local terms energy: -333.581031 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -67.983 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -93.643 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1093.751251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.751251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.412490 (E_RNA) where: Base-Base interactions energy: -771.545 where: short stacking energy: -319.249 Base-Backbone interact. energy: -0.585 local terms energy: -323.282448 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -99.674 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1064.371130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.371130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.972615 (E_RNA) where: Base-Base interactions energy: -745.041 where: short stacking energy: -315.258 Base-Backbone interact. energy: -0.827 local terms energy: -323.104949 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -74.298 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1008.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.359377 (E_RNA) where: Base-Base interactions energy: -718.523 where: short stacking energy: -303.991 Base-Backbone interact. energy: -0.677 local terms energy: -290.159365 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -88.759 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -964.363302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.363302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.610013 (E_RNA) where: Base-Base interactions energy: -680.130 where: short stacking energy: -284.641 Base-Backbone interact. energy: -2.531 local terms energy: -286.949031 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 5.247 (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: 115 Temperature: 1.200000 Total energy: -928.497968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.497968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.091365 (E_RNA) where: Base-Base interactions energy: -654.944 where: short stacking energy: -278.007 Base-Backbone interact. energy: -0.701 local terms energy: -276.447211 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -940.255907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.255907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.847422 (E_RNA) where: Base-Base interactions energy: -660.946 where: short stacking energy: -277.039 Base-Backbone interact. energy: 0.804 local terms energy: -282.704703 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -831.482183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.758427 (E_RNA) where: Base-Base interactions energy: -577.269 where: short stacking energy: -236.668 Base-Backbone interact. energy: 0.010 local terms energy: -261.499154 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 7.276 (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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -774.043050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.043050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.350836 (E_RNA) where: Base-Base interactions energy: -552.586 where: short stacking energy: -237.280 Base-Backbone interact. energy: -0.504 local terms energy: -242.261226 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 21.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1126.059347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.059347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.304610 (E_RNA) where: Base-Base interactions energy: -775.323 where: short stacking energy: -334.169 Base-Backbone interact. energy: -0.435 local terms energy: -352.546676 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -105.035 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1092.047022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.047022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.436780 (E_RNA) where: Base-Base interactions energy: -751.760 where: short stacking energy: -323.211 Base-Backbone interact. energy: -0.822 local terms energy: -341.855105 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -102.173 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1076.718883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.718883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.518705 (E_RNA) where: Base-Base interactions energy: -747.299 where: short stacking energy: -312.727 Base-Backbone interact. energy: -2.213 local terms energy: -331.007440 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -94.521 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1069.692002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.692002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.038661 (E_RNA) where: Base-Base interactions energy: -748.914 where: short stacking energy: -328.403 Base-Backbone interact. energy: -0.937 local terms energy: -322.187990 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -104.082 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1025.375302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.375302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.885263 (E_RNA) where: Base-Base interactions energy: -700.726 where: short stacking energy: -299.274 Base-Backbone interact. energy: 1.106 local terms energy: -327.265164 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -54.378 tors. eta vs tors. theta energy: -85.679 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -946.855781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.855781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.610308 (E_RNA) where: Base-Base interactions energy: -664.858 where: short stacking energy: -285.543 Base-Backbone interact. energy: 1.617 local terms energy: -295.369820 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -87.575 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -992.748069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.748069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.578145 (E_RNA) where: Base-Base interactions energy: -708.006 where: short stacking energy: -302.151 Base-Backbone interact. energy: -0.767 local terms energy: -286.804482 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -89.813 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -903.883276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.883276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.977222 (E_RNA) where: Base-Base interactions energy: -653.997 where: short stacking energy: -283.946 Base-Backbone interact. energy: -0.622 local terms energy: -253.358509 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -812.264775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.264775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.013160 (E_RNA) where: Base-Base interactions energy: -575.519 where: short stacking energy: -232.604 Base-Backbone interact. energy: -1.893 local terms energy: -250.602025 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -816.132402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.144920 (E_RNA) where: Base-Base interactions energy: -604.016 where: short stacking energy: -244.536 Base-Backbone interact. energy: 4.459 local terms energy: -224.588147 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -63.256 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1131.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.914237 (E_RNA) where: Base-Base interactions energy: -796.882 where: short stacking energy: -342.956 Base-Backbone interact. energy: -0.558 local terms energy: -336.473945 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -104.522 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1112.907315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.907315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.674089 (E_RNA) where: Base-Base interactions energy: -770.363 where: short stacking energy: -318.406 Base-Backbone interact. energy: -2.270 local terms energy: -343.040552 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -100.156 Dist. restrs. and SS energy: 2.767 (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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1076.553583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.553583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.088411 (E_RNA) where: Base-Base interactions energy: -739.945 where: short stacking energy: -307.088 Base-Backbone interact. energy: 0.843 local terms energy: -337.986383 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -64.550 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -48.690 tors. eta vs tors. theta energy: -96.733 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1031.610456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.610456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.808100 (E_RNA) where: Base-Base interactions energy: -735.682 where: short stacking energy: -292.248 Base-Backbone interact. energy: -3.041 local terms energy: -295.085776 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -85.933 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1046.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.048410 (E_RNA) where: Base-Base interactions energy: -742.301 where: short stacking energy: -320.225 Base-Backbone interact. energy: 0.352 local terms energy: -308.099366 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -99.820 Dist. restrs. and SS energy: 3.792 (S_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: 117 Temperature: 1.150000 Total energy: -970.539505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.539505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.433001 (E_RNA) where: Base-Base interactions energy: -682.414 where: short stacking energy: -275.751 Base-Backbone interact. energy: -1.417 local terms energy: -290.602218 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: 3.893 (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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -929.469299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.469299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.356664 (E_RNA) where: Base-Base interactions energy: -649.874 where: short stacking energy: -268.645 Base-Backbone interact. energy: -1.830 local terms energy: -282.652113 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -888.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.953024 (E_RNA) where: Base-Base interactions energy: -628.285 where: short stacking energy: -242.360 Base-Backbone interact. energy: -1.532 local terms energy: -262.135427 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -832.659508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.659508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.680337 (E_RNA) where: Base-Base interactions energy: -597.423 where: short stacking energy: -254.962 Base-Backbone interact. energy: 1.643 local terms energy: -252.900405 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 16.021 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -785.568450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.568450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.329922 (E_RNA) where: Base-Base interactions energy: -560.172 where: short stacking energy: -222.473 Base-Backbone interact. energy: 3.259 local terms energy: -239.416938 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1124.761282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.761282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.025395 (E_RNA) where: Base-Base interactions energy: -778.804 where: short stacking energy: -320.405 Base-Backbone interact. energy: -0.155 local terms energy: -348.065574 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -98.777 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1101.946781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.946781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.980092 (E_RNA) where: Base-Base interactions energy: -778.670 where: short stacking energy: -325.742 Base-Backbone interact. energy: -1.607 local terms energy: -324.703044 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -91.288 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1068.664349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.664349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.205505 (E_RNA) where: Base-Base interactions energy: -751.555 where: short stacking energy: -310.126 Base-Backbone interact. energy: -1.308 local terms energy: -320.343108 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -93.547 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1034.242281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.242281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.249114 (E_RNA) where: Base-Base interactions energy: -718.495 where: short stacking energy: -315.209 Base-Backbone interact. energy: 0.005 local terms energy: -316.758564 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -69.996 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -95.060 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1044.845505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.845505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.552331 (E_RNA) where: Base-Base interactions energy: -722.331 where: short stacking energy: -320.245 Base-Backbone interact. energy: -0.983 local terms energy: -323.238013 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -98.917 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -951.978454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.978454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.566563 (E_RNA) where: Base-Base interactions energy: -678.707 where: short stacking energy: -279.453 Base-Backbone interact. energy: 0.912 local terms energy: -275.770978 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -934.352002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.352002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.568821 (E_RNA) where: Base-Base interactions energy: -655.253 where: short stacking energy: -287.384 Base-Backbone interact. energy: -2.051 local terms energy: -284.264678 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -82.002 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -905.251183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.251183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.699335 (E_RNA) where: Base-Base interactions energy: -636.249 where: short stacking energy: -269.683 Base-Backbone interact. energy: -0.098 local terms energy: -277.352691 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 8.448 (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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -845.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.422795 (E_RNA) where: Base-Base interactions energy: -595.480 where: short stacking energy: -234.421 Base-Backbone interact. energy: -0.126 local terms energy: -261.816549 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -68.563 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -794.262615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.262615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.965607 (E_RNA) where: Base-Base interactions energy: -574.480 where: short stacking energy: -241.496 Base-Backbone interact. energy: -0.395 local terms energy: -239.090736 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -72.308 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1132.536057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.536057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.152571 (E_RNA) where: Base-Base interactions energy: -796.838 where: short stacking energy: -328.840 Base-Backbone interact. energy: -2.039 local terms energy: -336.275220 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1117.541023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.541023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.729910 (E_RNA) where: Base-Base interactions energy: -781.031 where: short stacking energy: -320.812 Base-Backbone interact. energy: -3.423 local terms energy: -336.275749 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -95.046 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1072.081939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.081939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.819894 (E_RNA) where: Base-Base interactions energy: -745.929 where: short stacking energy: -333.131 Base-Backbone interact. energy: -0.857 local terms energy: -330.034043 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -99.838 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1058.056100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.285875 (E_RNA) where: Base-Base interactions energy: -751.543 where: short stacking energy: -317.542 Base-Backbone interact. energy: 0.390 local terms energy: -307.132945 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1046.980734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.980734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.444397 (E_RNA) where: Base-Base interactions energy: -725.897 where: short stacking energy: -308.011 Base-Backbone interact. energy: -0.251 local terms energy: -323.296862 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -940.375079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.375079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.133645 (E_RNA) where: Base-Base interactions energy: -658.969 where: short stacking energy: -272.508 Base-Backbone interact. energy: -1.155 local terms energy: -287.009589 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: 6.759 (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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -926.910505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.910505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.189618 (E_RNA) where: Base-Base interactions energy: -663.314 where: short stacking energy: -277.111 Base-Backbone interact. energy: 0.206 local terms energy: -270.081365 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -74.472 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -902.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.157863 (E_RNA) where: Base-Base interactions energy: -634.197 where: short stacking energy: -268.446 Base-Backbone interact. energy: -0.970 local terms energy: -276.990000 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -837.878075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.878075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.878679 (E_RNA) where: Base-Base interactions energy: -598.545 where: short stacking energy: -247.847 Base-Backbone interact. energy: -0.613 local terms energy: -246.720615 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -783.110296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.110296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.318019 (E_RNA) where: Base-Base interactions energy: -535.544 where: short stacking energy: -224.085 Base-Backbone interact. energy: -1.226 local terms energy: -262.547846 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: 16.208 (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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1152.940069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.940069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.946345 (E_RNA) where: Base-Base interactions energy: -817.818 where: short stacking energy: -339.256 Base-Backbone interact. energy: -2.054 local terms energy: -336.075043 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -66.696 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -98.880 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1094.543942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.543942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.386147 (E_RNA) where: Base-Base interactions energy: -766.840 where: short stacking energy: -312.804 Base-Backbone interact. energy: -0.695 local terms energy: -334.851765 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -97.821 Dist. restrs. and SS energy: 7.842 (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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1059.255762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.255762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.781346 (E_RNA) where: Base-Base interactions energy: -742.687 where: short stacking energy: -317.405 Base-Backbone interact. energy: -0.674 local terms energy: -319.420184 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -93.655 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1039.043882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.043882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.632773 (E_RNA) where: Base-Base interactions energy: -728.945 where: short stacking energy: -311.926 Base-Backbone interact. energy: -0.912 local terms energy: -309.774943 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -86.918 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1043.777449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.777449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.757833 (E_RNA) where: Base-Base interactions energy: -742.381 where: short stacking energy: -316.801 Base-Backbone interact. energy: -1.012 local terms energy: -304.364741 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -95.561 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -928.488839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.488839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.243678 (E_RNA) where: Base-Base interactions energy: -662.673 where: short stacking energy: -285.057 Base-Backbone interact. energy: -0.371 local terms energy: -274.199806 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: 8.755 (S_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: 120 Temperature: 1.200000 Total energy: -906.641485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.641485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.411090 (E_RNA) where: Base-Base interactions energy: -625.951 where: short stacking energy: -268.793 Base-Backbone interact. energy: 0.292 local terms energy: -288.752638 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -81.789 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -889.734705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.734705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.010829 (E_RNA) where: Base-Base interactions energy: -615.479 where: short stacking energy: -258.333 Base-Backbone interact. energy: -1.751 local terms energy: -282.781206 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -77.779 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -788.901793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.901793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.011604 (E_RNA) where: Base-Base interactions energy: -557.457 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.550 local terms energy: -243.004335 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 13.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -811.439555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.439555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.856838 (E_RNA) where: Base-Base interactions energy: -583.225 where: short stacking energy: -231.418 Base-Backbone interact. energy: 0.880 local terms energy: -238.511642 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -60.772 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1139.779649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.779649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.320125 (E_RNA) where: Base-Base interactions energy: -801.583 where: short stacking energy: -338.151 Base-Backbone interact. energy: -1.828 local terms energy: -337.909567 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -93.987 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1081.411239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.411239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.514027 (E_RNA) where: Base-Base interactions energy: -746.022 where: short stacking energy: -318.587 Base-Backbone interact. energy: -3.849 local terms energy: -333.643324 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -94.031 Dist. restrs. and SS energy: 2.103 (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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1059.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.740074 (E_RNA) where: Base-Base interactions energy: -739.063 where: short stacking energy: -325.490 Base-Backbone interact. energy: -1.323 local terms energy: -320.353210 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -88.403 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1063.980456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.980456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.777401 (E_RNA) where: Base-Base interactions energy: -756.730 where: short stacking energy: -321.615 Base-Backbone interact. energy: -0.335 local terms energy: -307.713096 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -95.346 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1020.037904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.037904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.484395 (E_RNA) where: Base-Base interactions energy: -717.079 where: short stacking energy: -317.642 Base-Backbone interact. energy: -0.865 local terms energy: -308.540217 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -94.222 Dist. restrs. and SS energy: 6.446 (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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -944.147792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.147792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.961015 (E_RNA) where: Base-Base interactions energy: -645.646 where: short stacking energy: -282.148 Base-Backbone interact. energy: -2.064 local terms energy: -304.251989 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -83.454 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -897.002067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.002067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.353225 (E_RNA) where: Base-Base interactions energy: -641.773 where: short stacking energy: -262.965 Base-Backbone interact. energy: 3.680 local terms energy: -265.260793 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -921.775374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.775374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.384742 (E_RNA) where: Base-Base interactions energy: -657.868 where: short stacking energy: -265.200 Base-Backbone interact. energy: 6.470 local terms energy: -280.986904 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -793.735987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.735987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.118357 (E_RNA) where: Base-Base interactions energy: -550.250 where: short stacking energy: -234.956 Base-Backbone interact. energy: 2.757 local terms energy: -257.625195 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -66.994 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -839.724147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.724147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.384020 (E_RNA) where: Base-Base interactions energy: -589.839 where: short stacking energy: -246.509 Base-Backbone interact. energy: 5.299 local terms energy: -261.844290 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -73.450 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1131.858588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.858588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.665817 (E_RNA) where: Base-Base interactions energy: -788.620 where: short stacking energy: -339.783 Base-Backbone interact. energy: -3.320 local terms energy: -343.725953 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -102.576 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1114.837138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.837138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.704599 (E_RNA) where: Base-Base interactions energy: -789.392 where: short stacking energy: -323.583 Base-Backbone interact. energy: -1.590 local terms energy: -326.723517 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1055.983506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.983506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.463519 (E_RNA) where: Base-Base interactions energy: -741.094 where: short stacking energy: -305.351 Base-Backbone interact. energy: -0.949 local terms energy: -314.421167 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -94.918 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1054.358093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.358093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.735309 (E_RNA) where: Base-Base interactions energy: -746.209 where: short stacking energy: -329.174 Base-Backbone interact. energy: 0.255 local terms energy: -308.781636 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -97.633 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1020.081631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.081631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.588910 (E_RNA) where: Base-Base interactions energy: -724.554 where: short stacking energy: -308.782 Base-Backbone interact. energy: -0.503 local terms energy: -296.531598 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -937.986478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.986478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.437459 (E_RNA) where: Base-Base interactions energy: -674.877 where: short stacking energy: -287.226 Base-Backbone interact. energy: 1.881 local terms energy: -273.441233 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -84.239 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -901.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.205693 (E_RNA) where: Base-Base interactions energy: -616.438 where: short stacking energy: -251.416 Base-Backbone interact. energy: -0.251 local terms energy: -290.516577 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -81.077 Dist. restrs. and SS energy: 5.872 (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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -916.201617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.536879 (E_RNA) where: Base-Base interactions energy: -637.674 where: short stacking energy: -269.723 Base-Backbone interact. energy: 0.926 local terms energy: -284.789687 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -87.353 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -825.385477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.385477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.428029 (E_RNA) where: Base-Base interactions energy: -566.019 where: short stacking energy: -241.819 Base-Backbone interact. energy: -0.618 local terms energy: -267.790164 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -767.736762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.736762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.229353 (E_RNA) where: Base-Base interactions energy: -550.727 where: short stacking energy: -232.347 Base-Backbone interact. energy: 0.174 local terms energy: -234.677137 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: 17.493 (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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1127.552148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.552148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.482569 (E_RNA) where: Base-Base interactions energy: -786.110 where: short stacking energy: -341.387 Base-Backbone interact. energy: -2.582 local terms energy: -341.790826 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1109.066030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.066030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.838963 (E_RNA) where: Base-Base interactions energy: -792.983 where: short stacking energy: -334.063 Base-Backbone interact. energy: -1.407 local terms energy: -317.448712 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -97.941 Dist. restrs. and SS energy: 2.773 (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: 123 Temperature: 1.000000 Total energy: -1075.482486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.482486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.351041 (E_RNA) where: Base-Base interactions energy: -740.035 where: short stacking energy: -317.630 Base-Backbone interact. energy: -5.219 local terms energy: -331.096449 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -98.190 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1055.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.046790 (E_RNA) where: Base-Base interactions energy: -723.626 where: short stacking energy: -311.651 Base-Backbone interact. energy: -0.640 local terms energy: -331.780954 where: bonds (distance) C4'-P energy: -63.664 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1031.434458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.434458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.487199 (E_RNA) where: Base-Base interactions energy: -715.960 where: short stacking energy: -299.194 Base-Backbone interact. energy: -0.464 local terms energy: -316.062715 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -91.426 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -956.640786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.470033 (E_RNA) where: Base-Base interactions energy: -678.538 where: short stacking energy: -299.323 Base-Backbone interact. energy: -1.601 local terms energy: -287.331434 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: 10.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -910.772109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.772109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.004185 (E_RNA) where: Base-Base interactions energy: -648.183 where: short stacking energy: -262.503 Base-Backbone interact. energy: -0.981 local terms energy: -264.839796 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -896.988363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.988363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.256870 (E_RNA) where: Base-Base interactions energy: -627.928 where: short stacking energy: -265.406 Base-Backbone interact. energy: 1.723 local terms energy: -278.051270 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -867.964936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.964936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.674003 (E_RNA) where: Base-Base interactions energy: -609.735 where: short stacking energy: -259.736 Base-Backbone interact. energy: -0.746 local terms energy: -264.192348 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 6.709 (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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -756.960930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.960930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.339455 (E_RNA) where: Base-Base interactions energy: -546.972 where: short stacking energy: -222.898 Base-Backbone interact. energy: 0.615 local terms energy: -223.982081 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 13.379 (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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1124.028601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.990480 (E_RNA) where: Base-Base interactions energy: -783.622 where: short stacking energy: -331.468 Base-Backbone interact. energy: -1.496 local terms energy: -341.872521 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -69.877 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -95.829 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1094.135072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.135072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.467578 (E_RNA) where: Base-Base interactions energy: -770.862 where: short stacking energy: -351.375 Base-Backbone interact. energy: -1.223 local terms energy: -324.382596 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -93.359 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1065.924601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.924601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.612087 (E_RNA) where: Base-Base interactions energy: -736.801 where: short stacking energy: -318.597 Base-Backbone interact. energy: -0.332 local terms energy: -331.479600 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -95.563 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1034.177575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.177575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.072350 (E_RNA) where: Base-Base interactions energy: -715.779 where: short stacking energy: -312.812 Base-Backbone interact. energy: -1.138 local terms energy: -322.155683 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1038.758807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.758807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.662382 (E_RNA) where: Base-Base interactions energy: -742.837 where: short stacking energy: -312.412 Base-Backbone interact. energy: -0.340 local terms energy: -296.485235 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -949.046434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.046434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.693843 (E_RNA) where: Base-Base interactions energy: -659.466 where: short stacking energy: -276.816 Base-Backbone interact. energy: -0.779 local terms energy: -298.448803 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -910.918147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.918147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.966940 (E_RNA) where: Base-Base interactions energy: -632.123 where: short stacking energy: -259.202 Base-Backbone interact. energy: -1.036 local terms energy: -280.807755 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -892.040668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.040668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.569342 (E_RNA) where: Base-Base interactions energy: -625.860 where: short stacking energy: -254.642 Base-Backbone interact. energy: 4.270 local terms energy: -274.979146 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -862.329181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.329181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.359339 (E_RNA) where: Base-Base interactions energy: -615.920 where: short stacking energy: -252.625 Base-Backbone interact. energy: -1.234 local terms energy: -251.205131 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -71.152 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -775.124210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.124210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.909031 (E_RNA) where: Base-Base interactions energy: -557.645 where: short stacking energy: -242.792 Base-Backbone interact. energy: -0.095 local terms energy: -234.168666 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 16.785 (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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1134.904789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.904789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.350824 (E_RNA) where: Base-Base interactions energy: -786.798 where: short stacking energy: -328.712 Base-Backbone interact. energy: 0.488 local terms energy: -351.040863 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -104.142 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1092.360986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.360986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.184609 (E_RNA) where: Base-Base interactions energy: -770.248 where: short stacking energy: -315.022 Base-Backbone interact. energy: -0.431 local terms energy: -324.506059 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -86.666 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1074.453162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.453162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.869244 (E_RNA) where: Base-Base interactions energy: -757.929 where: short stacking energy: -305.790 Base-Backbone interact. energy: 1.759 local terms energy: -320.698710 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -89.781 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1069.383057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.383057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.254788 (E_RNA) where: Base-Base interactions energy: -743.700 where: short stacking energy: -310.503 Base-Backbone interact. energy: 0.128 local terms energy: -326.682382 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -91.935 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1029.273944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.273944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.201791 (E_RNA) where: Base-Base interactions energy: -718.477 where: short stacking energy: -311.286 Base-Backbone interact. energy: -0.563 local terms energy: -314.162161 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -95.784 Dist. restrs. and SS energy: 3.928 (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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -928.336170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.336170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.278767 (E_RNA) where: Base-Base interactions energy: -651.032 where: short stacking energy: -282.432 Base-Backbone interact. energy: -0.121 local terms energy: -287.124913 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -91.297 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -898.225267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.225267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.861216 (E_RNA) where: Base-Base interactions energy: -622.036 where: short stacking energy: -258.416 Base-Backbone interact. energy: -0.778 local terms energy: -281.047301 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -861.887224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.887224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.720410 (E_RNA) where: Base-Base interactions energy: -600.753 where: short stacking energy: -244.834 Base-Backbone interact. energy: -0.739 local terms energy: -264.228004 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -888.436656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.436656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.843692 (E_RNA) where: Base-Base interactions energy: -634.569 where: short stacking energy: -265.462 Base-Backbone interact. energy: -1.038 local terms energy: -260.236417 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 7.407 (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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -782.355832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.355832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.952990 (E_RNA) where: Base-Base interactions energy: -566.505 where: short stacking energy: -234.737 Base-Backbone interact. energy: -1.661 local terms energy: -232.786887 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 18.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1125.530028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.530028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.787621 (E_RNA) where: Base-Base interactions energy: -770.219 where: short stacking energy: -337.559 Base-Backbone interact. energy: -1.491 local terms energy: -357.077050 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -73.038 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -99.474 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1115.062775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.062775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.127909 (E_RNA) where: Base-Base interactions energy: -782.235 where: short stacking energy: -319.711 Base-Backbone interact. energy: -1.142 local terms energy: -333.751013 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -100.825 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1085.780929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.780929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.076325 (E_RNA) where: Base-Base interactions energy: -763.692 where: short stacking energy: -327.072 Base-Backbone interact. energy: -0.205 local terms energy: -324.179105 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1053.504025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.504025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.145301 (E_RNA) where: Base-Base interactions energy: -743.846 where: short stacking energy: -317.101 Base-Backbone interact. energy: 0.668 local terms energy: -310.967935 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -90.381 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1011.613077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.613077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.588629 (E_RNA) where: Base-Base interactions energy: -691.311 where: short stacking energy: -285.341 Base-Backbone interact. energy: 2.097 local terms energy: -323.374149 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -92.666 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -926.827594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.827594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.659923 (E_RNA) where: Base-Base interactions energy: -649.714 where: short stacking energy: -288.081 Base-Backbone interact. energy: -1.408 local terms energy: -282.538611 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 6.832 (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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -925.082020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.082020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.343223 (E_RNA) where: Base-Base interactions energy: -632.635 where: short stacking energy: -267.819 Base-Backbone interact. energy: -1.517 local terms energy: -297.190933 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -82.898 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -864.028854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.028854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.133771 (E_RNA) where: Base-Base interactions energy: -602.170 where: short stacking energy: -245.669 Base-Backbone interact. energy: -1.246 local terms energy: -265.717725 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -883.060899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.240143 (E_RNA) where: Base-Base interactions energy: -627.897 where: short stacking energy: -252.973 Base-Backbone interact. energy: 0.972 local terms energy: -262.315882 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -86.554 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: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -742.840794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.840794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.034786 (E_RNA) where: Base-Base interactions energy: -525.238 where: short stacking energy: -240.086 Base-Backbone interact. energy: -0.647 local terms energy: -233.149768 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -60.804 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1118.674256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.674256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.228569 (E_RNA) where: Base-Base interactions energy: -785.699 where: short stacking energy: -336.959 Base-Backbone interact. energy: -2.184 local terms energy: -333.345034 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1105.821637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.821637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.698438 (E_RNA) where: Base-Base interactions energy: -783.662 where: short stacking energy: -341.747 Base-Backbone interact. energy: 1.341 local terms energy: -326.377735 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -100.619 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1085.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.850065 (E_RNA) where: Base-Base interactions energy: -776.102 where: short stacking energy: -333.863 Base-Backbone interact. energy: 1.646 local terms energy: -313.394340 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -103.406 Dist. restrs. and SS energy: 2.419 (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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1032.344332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.344332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.836035 (E_RNA) where: Base-Base interactions energy: -714.644 where: short stacking energy: -297.316 Base-Backbone interact. energy: -2.351 local terms energy: -316.840597 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -91.784 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1028.154179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.154179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.228709 (E_RNA) where: Base-Base interactions energy: -718.602 where: short stacking energy: -307.310 Base-Backbone interact. energy: 0.870 local terms energy: -314.496520 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 4.075 (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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -936.244365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.244365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.020889 (E_RNA) where: Base-Base interactions energy: -668.280 where: short stacking energy: -277.155 Base-Backbone interact. energy: -1.960 local terms energy: -274.781569 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -890.516246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.516246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.970484 (E_RNA) where: Base-Base interactions energy: -609.295 where: short stacking energy: -258.237 Base-Backbone interact. energy: -0.442 local terms energy: -289.233380 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: 8.454 (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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -857.527830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.527830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.710440 (E_RNA) where: Base-Base interactions energy: -601.685 where: short stacking energy: -240.033 Base-Backbone interact. energy: 4.703 local terms energy: -266.728490 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 6.183 (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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -893.874514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.874514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.460799 (E_RNA) where: Base-Base interactions energy: -635.668 where: short stacking energy: -265.594 Base-Backbone interact. energy: -1.170 local terms energy: -263.622478 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -775.308086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.308086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.325034 (E_RNA) where: Base-Base interactions energy: -561.732 where: short stacking energy: -221.896 Base-Backbone interact. energy: -1.602 local terms energy: -220.991248 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 9.017 (S_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: 128 Temperature: 0.900000 Total energy: -1133.941223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.941223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.647184 (E_RNA) where: Base-Base interactions energy: -796.786 where: short stacking energy: -338.265 Base-Backbone interact. energy: -0.837 local terms energy: -340.023967 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1103.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.610022 (E_RNA) where: Base-Base interactions energy: -779.493 where: short stacking energy: -333.359 Base-Backbone interact. energy: -1.131 local terms energy: -325.986255 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -88.163 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1080.794635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.794635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.966645 (E_RNA) where: Base-Base interactions energy: -760.978 where: short stacking energy: -332.434 Base-Backbone interact. energy: -1.112 local terms energy: -321.876544 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -98.352 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1023.603218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.603218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.421644 (E_RNA) where: Base-Base interactions energy: -712.586 where: short stacking energy: -302.088 Base-Backbone interact. energy: -0.965 local terms energy: -313.870361 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -92.296 Dist. restrs. and SS energy: 3.818 (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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1017.684634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.684634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.611454 (E_RNA) where: Base-Base interactions energy: -717.356 where: short stacking energy: -297.505 Base-Backbone interact. energy: -0.563 local terms energy: -300.692580 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -89.349 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -922.405130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.405130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.544498 (E_RNA) where: Base-Base interactions energy: -657.737 where: short stacking energy: -262.961 Base-Backbone interact. energy: -1.703 local terms energy: -269.104403 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 6.139 (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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -893.880704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.880704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.709527 (E_RNA) where: Base-Base interactions energy: -625.575 where: short stacking energy: -270.231 Base-Backbone interact. energy: 0.945 local terms energy: -276.079963 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -845.946996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.946996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.129070 (E_RNA) where: Base-Base interactions energy: -609.047 where: short stacking energy: -239.095 Base-Backbone interact. energy: 0.685 local terms energy: -241.767011 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -904.044882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.044882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.193685 (E_RNA) where: Base-Base interactions energy: -627.404 where: short stacking energy: -275.112 Base-Backbone interact. energy: -0.087 local terms energy: -282.703135 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -806.581272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.581272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.371387 (E_RNA) where: Base-Base interactions energy: -562.083 where: short stacking energy: -241.682 Base-Backbone interact. energy: -2.079 local terms energy: -257.208786 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1140.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.650548 (E_RNA) where: Base-Base interactions energy: -780.753 where: short stacking energy: -339.815 Base-Backbone interact. energy: -0.618 local terms energy: -362.278779 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -99.510 Dist. restrs. and SS energy: 3.623 (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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1089.736743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.736743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.273282 (E_RNA) where: Base-Base interactions energy: -746.181 where: short stacking energy: -319.071 Base-Backbone interact. energy: -2.477 local terms energy: -343.615338 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -99.227 Dist. restrs. and SS energy: 2.537 (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: 129 Temperature: 1.000000 Total energy: -1086.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.552803 (E_RNA) where: Base-Base interactions energy: -782.911 where: short stacking energy: -320.375 Base-Backbone interact. energy: 1.369 local terms energy: -306.011218 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -93.416 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1033.510968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.510968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.425219 (E_RNA) where: Base-Base interactions energy: -723.249 where: short stacking energy: -303.838 Base-Backbone interact. energy: -1.326 local terms energy: -311.850377 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: 2.914 (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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1040.960213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.960213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.086463 (E_RNA) where: Base-Base interactions energy: -739.340 where: short stacking energy: -304.296 Base-Backbone interact. energy: 3.598 local terms energy: -306.343537 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -67.389 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -89.493 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -923.247410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.247410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.830092 (E_RNA) where: Base-Base interactions energy: -680.108 where: short stacking energy: -287.064 Base-Backbone interact. energy: -1.632 local terms energy: -253.090594 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -921.884521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.884521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.726200 (E_RNA) where: Base-Base interactions energy: -636.703 where: short stacking energy: -257.044 Base-Backbone interact. energy: -1.166 local terms energy: -289.857180 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -895.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.774521 (E_RNA) where: Base-Base interactions energy: -623.021 where: short stacking energy: -259.031 Base-Backbone interact. energy: -0.574 local terms energy: -282.179415 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -819.689280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.689280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.432160 (E_RNA) where: Base-Base interactions energy: -572.143 where: short stacking energy: -249.420 Base-Backbone interact. energy: 0.454 local terms energy: -266.743247 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: 18.743 (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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -788.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.876067 (E_RNA) where: Base-Base interactions energy: -560.641 where: short stacking energy: -237.030 Base-Backbone interact. energy: -0.396 local terms energy: -239.839656 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 12.240 (S_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: 130 Temperature: 0.900000 Total energy: -1118.951006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.951006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.485932 (E_RNA) where: Base-Base interactions energy: -783.984 where: short stacking energy: -344.897 Base-Backbone interact. energy: -0.683 local terms energy: -336.818415 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -96.371 Dist. restrs. and SS energy: 2.535 (S_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: 130 Temperature: 0.950000 Total energy: -1114.937442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.937442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.513202 (E_RNA) where: Base-Base interactions energy: -767.634 where: short stacking energy: -323.810 Base-Backbone interact. energy: -0.779 local terms energy: -350.099664 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -97.090 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1055.578291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.265506 (E_RNA) where: Base-Base interactions energy: -734.478 where: short stacking energy: -298.775 Base-Backbone interact. energy: -0.326 local terms energy: -321.461753 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1063.717557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.717557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.253717 (E_RNA) where: Base-Base interactions energy: -744.026 where: short stacking energy: -311.224 Base-Backbone interact. energy: -2.099 local terms energy: -320.128921 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -93.718 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1024.875552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.875552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.824157 (E_RNA) where: Base-Base interactions energy: -713.029 where: short stacking energy: -300.442 Base-Backbone interact. energy: 0.686 local terms energy: -314.481128 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -93.713 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -943.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.203578 (E_RNA) where: Base-Base interactions energy: -660.945 where: short stacking energy: -281.518 Base-Backbone interact. energy: 0.146 local terms energy: -290.404896 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: 7.997 (S_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: 130 Temperature: 1.200000 Total energy: -918.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.365349 (E_RNA) where: Base-Base interactions energy: -623.730 where: short stacking energy: -262.161 Base-Backbone interact. energy: -1.753 local terms energy: -301.883200 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: 8.378 (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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -908.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.017649 (E_RNA) where: Base-Base interactions energy: -648.490 where: short stacking energy: -270.119 Base-Backbone interact. energy: -0.795 local terms energy: -264.732811 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -76.200 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -813.002319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.002319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.859670 (E_RNA) where: Base-Base interactions energy: -593.536 where: short stacking energy: -255.039 Base-Backbone interact. energy: 1.985 local terms energy: -230.308678 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 8.857 (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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -800.088743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.088743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.918497 (E_RNA) where: Base-Base interactions energy: -544.916 where: short stacking energy: -221.355 Base-Backbone interact. energy: -2.498 local terms energy: -259.504841 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1125.197647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.197647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.489034 (E_RNA) where: Base-Base interactions energy: -778.582 where: short stacking energy: -332.313 Base-Backbone interact. energy: -0.267 local terms energy: -349.639670 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -71.886 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -98.209 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1111.864716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.864716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.821645 (E_RNA) where: Base-Base interactions energy: -777.827 where: short stacking energy: -329.857 Base-Backbone interact. energy: -0.778 local terms energy: -336.216772 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1058.193873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.193873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.869960 (E_RNA) where: Base-Base interactions energy: -746.245 where: short stacking energy: -327.339 Base-Backbone interact. energy: -1.842 local terms energy: -310.782798 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1046.509710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.509710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.978946 (E_RNA) where: Base-Base interactions energy: -734.201 where: short stacking energy: -308.406 Base-Backbone interact. energy: -0.350 local terms energy: -314.427587 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -95.780 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1039.317339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.317339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.507044 (E_RNA) where: Base-Base interactions energy: -721.822 where: short stacking energy: -298.933 Base-Backbone interact. energy: -0.301 local terms energy: -319.384796 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -70.481 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -97.302 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -948.436946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.246651 (E_RNA) where: Base-Base interactions energy: -655.267 where: short stacking energy: -274.779 Base-Backbone interact. energy: 1.375 local terms energy: -297.353681 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -71.755 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -932.440462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.440462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.273191 (E_RNA) where: Base-Base interactions energy: -647.151 where: short stacking energy: -277.582 Base-Backbone interact. energy: -2.252 local terms energy: -290.869664 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 7.833 (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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -872.236944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.236944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.604711 (E_RNA) where: Base-Base interactions energy: -606.167 where: short stacking energy: -256.631 Base-Backbone interact. energy: -1.823 local terms energy: -271.614643 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: 7.368 (S_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: 131 Temperature: 1.300000 Total energy: -885.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.285072 (E_RNA) where: Base-Base interactions energy: -622.626 where: short stacking energy: -262.262 Base-Backbone interact. energy: -0.197 local terms energy: -272.461756 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -71.832 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -828.014432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.014432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.339805 (E_RNA) where: Base-Base interactions energy: -575.632 where: short stacking energy: -228.623 Base-Backbone interact. energy: -0.995 local terms energy: -260.713375 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 9.325 (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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1116.349085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.349085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.804514 (E_RNA) where: Base-Base interactions energy: -779.005 where: short stacking energy: -325.988 Base-Backbone interact. energy: -0.699 local terms energy: -339.100348 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1122.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.052184 (E_RNA) where: Base-Base interactions energy: -768.668 where: short stacking energy: -342.478 Base-Backbone interact. energy: 0.350 local terms energy: -356.733805 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -108.205 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1052.979822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.979822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.941626 (E_RNA) where: Base-Base interactions energy: -725.132 where: short stacking energy: -295.887 Base-Backbone interact. energy: -2.351 local terms energy: -328.459176 where: bonds (distance) C4'-P energy: -68.844 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -93.405 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1046.482611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.482611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.807583 (E_RNA) where: Base-Base interactions energy: -716.579 where: short stacking energy: -294.272 Base-Backbone interact. energy: 0.035 local terms energy: -331.264009 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1069.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.670616 (E_RNA) where: Base-Base interactions energy: -738.604 where: short stacking energy: -320.714 Base-Backbone interact. energy: -1.784 local terms energy: -332.282765 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -56.264 tors. eta vs tors. theta energy: -98.348 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -964.601052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.601052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.922280 (E_RNA) where: Base-Base interactions energy: -673.321 where: short stacking energy: -289.719 Base-Backbone interact. energy: -0.881 local terms energy: -298.720020 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -81.452 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -889.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.109961 (E_RNA) where: Base-Base interactions energy: -611.085 where: short stacking energy: -257.587 Base-Backbone interact. energy: 0.755 local terms energy: -288.780218 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -870.009836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.009836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.772158 (E_RNA) where: Base-Base interactions energy: -627.588 where: short stacking energy: -247.341 Base-Backbone interact. energy: -0.743 local terms energy: -251.441240 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -845.737457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.675208 (E_RNA) where: Base-Base interactions energy: -597.843 where: short stacking energy: -237.499 Base-Backbone interact. energy: 1.075 local terms energy: -254.907444 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -796.136480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.136480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.019381 (E_RNA) where: Base-Base interactions energy: -547.159 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.900 local terms energy: -252.960483 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 4.883 (S_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: 133 Temperature: 0.900000 Total energy: -1141.652055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.652055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.922767 (E_RNA) where: Base-Base interactions energy: -782.994 where: short stacking energy: -342.351 Base-Backbone interact. energy: -3.657 local terms energy: -359.271638 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -101.597 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1104.602201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.602201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.507787 (E_RNA) where: Base-Base interactions energy: -765.414 where: short stacking energy: -333.464 Base-Backbone interact. energy: -1.422 local terms energy: -342.671423 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -104.139 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1065.894357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.894357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.360351 (E_RNA) where: Base-Base interactions energy: -730.520 where: short stacking energy: -296.940 Base-Backbone interact. energy: -0.952 local terms energy: -338.888415 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -96.742 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1067.343317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.343317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.181199 (E_RNA) where: Base-Base interactions energy: -744.030 where: short stacking energy: -319.188 Base-Backbone interact. energy: -0.780 local terms energy: -326.371539 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -101.132 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1037.152589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.152589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.709834 (E_RNA) where: Base-Base interactions energy: -727.751 where: short stacking energy: -312.183 Base-Backbone interact. energy: -1.001 local terms energy: -310.958646 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -96.408 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -965.841217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.362154 (E_RNA) where: Base-Base interactions energy: -670.352 where: short stacking energy: -267.401 Base-Backbone interact. energy: -0.878 local terms energy: -298.132152 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: 3.521 (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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -889.077745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.332068 (E_RNA) where: Base-Base interactions energy: -634.421 where: short stacking energy: -261.971 Base-Backbone interact. energy: -0.097 local terms energy: -263.814691 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -873.665026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.665026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.080533 (E_RNA) where: Base-Base interactions energy: -614.658 where: short stacking energy: -266.786 Base-Backbone interact. energy: -0.262 local terms energy: -270.159879 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -869.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.408259 (E_RNA) where: Base-Base interactions energy: -609.925 where: short stacking energy: -253.183 Base-Backbone interact. energy: -0.248 local terms energy: -266.234587 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -766.358793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.358793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.127438 (E_RNA) where: Base-Base interactions energy: -563.179 where: short stacking energy: -220.307 Base-Backbone interact. energy: -0.407 local terms energy: -210.541359 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1117.611684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.611684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.609928 (E_RNA) where: Base-Base interactions energy: -785.473 where: short stacking energy: -314.004 Base-Backbone interact. energy: 0.547 local terms energy: -335.684429 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -93.000 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1102.136606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.136606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.804897 (E_RNA) where: Base-Base interactions energy: -773.547 where: short stacking energy: -323.970 Base-Backbone interact. energy: -0.374 local terms energy: -329.883992 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -99.037 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1075.209449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.209449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.093719 (E_RNA) where: Base-Base interactions energy: -742.545 where: short stacking energy: -321.327 Base-Backbone interact. energy: -0.983 local terms energy: -332.565549 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -102.684 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1047.471757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.471757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.993221 (E_RNA) where: Base-Base interactions energy: -744.295 where: short stacking energy: -324.819 Base-Backbone interact. energy: -1.068 local terms energy: -305.630966 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: 3.521 (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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1031.077442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.077442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.323971 (E_RNA) where: Base-Base interactions energy: -711.566 where: short stacking energy: -287.920 Base-Backbone interact. energy: -0.743 local terms energy: -320.015637 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -941.507480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.507480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.086676 (E_RNA) where: Base-Base interactions energy: -660.595 where: short stacking energy: -267.174 Base-Backbone interact. energy: -1.777 local terms energy: -285.714839 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: 6.579 (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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -901.271005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.271005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.706549 (E_RNA) where: Base-Base interactions energy: -632.838 where: short stacking energy: -262.016 Base-Backbone interact. energy: 2.357 local terms energy: -281.225104 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -874.904928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.904928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.324120 (E_RNA) where: Base-Base interactions energy: -619.831 where: short stacking energy: -269.810 Base-Backbone interact. energy: 5.467 local terms energy: -270.960284 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: 10.419 (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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -885.349188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.349188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.056397 (E_RNA) where: Base-Base interactions energy: -598.979 where: short stacking energy: -261.286 Base-Backbone interact. energy: -0.864 local terms energy: -293.213196 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -806.792053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.792053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.400341 (E_RNA) where: Base-Base interactions energy: -579.402 where: short stacking energy: -242.341 Base-Backbone interact. energy: 0.512 local terms energy: -232.509604 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -62.529 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1124.741501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.741501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.865401 (E_RNA) where: Base-Base interactions energy: -786.611 where: short stacking energy: -332.622 Base-Backbone interact. energy: -2.065 local terms energy: -338.189438 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -97.813 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1099.980284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.980284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.920798 (E_RNA) where: Base-Base interactions energy: -758.922 where: short stacking energy: -321.809 Base-Backbone interact. energy: -1.901 local terms energy: -342.098047 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -68.495 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -101.414 Dist. restrs. and SS energy: 2.941 (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: 135 Temperature: 1.000000 Total energy: -1090.958601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.958601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.873103 (E_RNA) where: Base-Base interactions energy: -768.261 where: short stacking energy: -340.275 Base-Backbone interact. energy: -0.311 local terms energy: -326.301645 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -107.813 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1039.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.431738 (E_RNA) where: Base-Base interactions energy: -726.935 where: short stacking energy: -298.023 Base-Backbone interact. energy: 0.627 local terms energy: -314.124212 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -998.549757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.549757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.153033 (E_RNA) where: Base-Base interactions energy: -694.800 where: short stacking energy: -307.679 Base-Backbone interact. energy: -1.382 local terms energy: -305.971227 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 3.603 (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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -926.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.825665 (E_RNA) where: Base-Base interactions energy: -647.725 where: short stacking energy: -276.221 Base-Backbone interact. energy: 2.652 local terms energy: -293.753223 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -931.285946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.285946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.591911 (E_RNA) where: Base-Base interactions energy: -648.542 where: short stacking energy: -259.182 Base-Backbone interact. energy: 2.904 local terms energy: -290.953746 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -914.415503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.415503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.838485 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -271.606 Base-Backbone interact. energy: -1.059 local terms energy: -286.785389 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -82.574 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -829.971834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.971834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.840030 (E_RNA) where: Base-Base interactions energy: -570.492 where: short stacking energy: -227.622 Base-Backbone interact. energy: 0.197 local terms energy: -266.544997 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 6.868 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -735.378578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.378578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.854622 (E_RNA) where: Base-Base interactions energy: -516.945 where: short stacking energy: -206.107 Base-Backbone interact. energy: -1.160 local terms energy: -227.749109 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 10.476 (S_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: 136 Temperature: 0.900000 Total energy: -1132.840282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.546940 (E_RNA) where: Base-Base interactions energy: -785.647 where: short stacking energy: -325.221 Base-Backbone interact. energy: 0.353 local terms energy: -350.252920 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -101.040 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1091.610692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.610692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.701601 (E_RNA) where: Base-Base interactions energy: -754.536 where: short stacking energy: -314.379 Base-Backbone interact. energy: 0.007 local terms energy: -339.172747 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -95.521 Dist. restrs. and SS energy: 2.091 (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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1104.957915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.957915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.693932 (E_RNA) where: Base-Base interactions energy: -772.064 where: short stacking energy: -330.024 Base-Backbone interact. energy: -0.184 local terms energy: -334.446444 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -106.305 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1053.000649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.000649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.123188 (E_RNA) where: Base-Base interactions energy: -714.371 where: short stacking energy: -305.657 Base-Backbone interact. energy: -0.932 local terms energy: -338.820550 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -74.330 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -89.432 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1033.827404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.827404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.760574 (E_RNA) where: Base-Base interactions energy: -709.688 where: short stacking energy: -302.390 Base-Backbone interact. energy: -0.477 local terms energy: -324.594777 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -96.221 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -940.552467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.552467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.387254 (E_RNA) where: Base-Base interactions energy: -659.995 where: short stacking energy: -281.264 Base-Backbone interact. energy: 1.687 local terms energy: -291.078747 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -83.372 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -927.481654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.481654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.723882 (E_RNA) where: Base-Base interactions energy: -655.133 where: short stacking energy: -271.318 Base-Backbone interact. energy: 0.761 local terms energy: -279.352402 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -869.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.489322 (E_RNA) where: Base-Base interactions energy: -595.181 where: short stacking energy: -234.229 Base-Backbone interact. energy: -1.521 local terms energy: -281.787149 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -74.267 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -822.065753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.065753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.581500 (E_RNA) where: Base-Base interactions energy: -576.900 where: short stacking energy: -245.251 Base-Backbone interact. energy: -0.274 local terms energy: -256.408194 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -73.465 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -749.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.760114 (E_RNA) where: Base-Base interactions energy: -521.326 where: short stacking energy: -212.670 Base-Backbone interact. energy: 1.525 local terms energy: -245.959008 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -61.307 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1135.482352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.482352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.374183 (E_RNA) where: Base-Base interactions energy: -790.990 where: short stacking energy: -325.498 Base-Backbone interact. energy: -0.952 local terms energy: -346.432433 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -99.806 Dist. restrs. and SS energy: 2.892 (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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1117.378893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.378893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.851526 (E_RNA) where: Base-Base interactions energy: -780.460 where: short stacking energy: -338.943 Base-Backbone interact. energy: -2.428 local terms energy: -335.963874 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -99.768 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1087.143473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.143473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.397713 (E_RNA) where: Base-Base interactions energy: -761.909 where: short stacking energy: -322.607 Base-Backbone interact. energy: -0.532 local terms energy: -326.956863 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: 2.254 (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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1045.364536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.364536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.934273 (E_RNA) where: Base-Base interactions energy: -719.468 where: short stacking energy: -315.052 Base-Backbone interact. energy: -0.559 local terms energy: -326.906792 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -69.214 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -98.287 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1032.965356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.965356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.053881 (E_RNA) where: Base-Base interactions energy: -729.960 where: short stacking energy: -325.106 Base-Backbone interact. energy: -1.450 local terms energy: -304.643899 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -96.159 Dist. restrs. and SS energy: 3.089 (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: 137 Temperature: 1.150000 Total energy: -960.183800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.183800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.830751 (E_RNA) where: Base-Base interactions energy: -676.521 where: short stacking energy: -274.833 Base-Backbone interact. energy: -2.252 local terms energy: -293.057438 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -85.363 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -913.708026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.708026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.063017 (E_RNA) where: Base-Base interactions energy: -647.530 where: short stacking energy: -278.695 Base-Backbone interact. energy: -1.717 local terms energy: -275.816297 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -886.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.651821 (E_RNA) where: Base-Base interactions energy: -610.656 where: short stacking energy: -245.800 Base-Backbone interact. energy: 1.694 local terms energy: -288.690077 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 10.681 (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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -852.911160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.911160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.065919 (E_RNA) where: Base-Base interactions energy: -584.103 where: short stacking energy: -244.062 Base-Backbone interact. energy: -1.271 local terms energy: -279.691308 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -778.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.548213 (E_RNA) where: Base-Base interactions energy: -560.557 where: short stacking energy: -228.416 Base-Backbone interact. energy: -0.607 local terms energy: -228.384260 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 10.708 (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: 138 Temperature: 0.900000 Total energy: -1125.214461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.214461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.504298 (E_RNA) where: Base-Base interactions energy: -778.397 where: short stacking energy: -346.146 Base-Backbone interact. energy: -1.535 local terms energy: -347.571456 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -109.990 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1116.988076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.988076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.972553 (E_RNA) where: Base-Base interactions energy: -784.053 where: short stacking energy: -332.569 Base-Backbone interact. energy: -1.556 local terms energy: -334.363383 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. 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: -1077.883388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.883388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.638659 (E_RNA) where: Base-Base interactions energy: -750.672 where: short stacking energy: -325.117 Base-Backbone interact. energy: -0.987 local terms energy: -328.979804 where: bonds (distance) C4'-P energy: -61.629 bonds (distance) P-C4' energy: -65.926 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -96.735 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1052.287801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.287801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.354918 (E_RNA) where: Base-Base interactions energy: -744.692 where: short stacking energy: -301.931 Base-Backbone interact. energy: -0.889 local terms energy: -309.774366 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -90.882 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1042.491245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.917747 (E_RNA) where: Base-Base interactions energy: -726.282 where: short stacking energy: -307.648 Base-Backbone interact. energy: -0.998 local terms energy: -317.637854 where: bonds (distance) C4'-P energy: -60.941 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -98.532 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1006.465640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.465640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.505986 (E_RNA) where: Base-Base interactions energy: -722.032 where: short stacking energy: -310.762 Base-Backbone interact. energy: -2.350 local terms energy: -288.123798 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: 6.040 (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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -953.402336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.402336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.617941 (E_RNA) where: Base-Base interactions energy: -661.792 where: short stacking energy: -278.516 Base-Backbone interact. energy: 1.436 local terms energy: -298.261578 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -64.927 flat angles C4'-P-C4' energy: -65.829 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 5.216 (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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -866.141733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.141733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.404309 (E_RNA) where: Base-Base interactions energy: -618.352 where: short stacking energy: -259.811 Base-Backbone interact. energy: 0.799 local terms energy: -259.851082 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -70.113 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -861.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.387671 (E_RNA) where: Base-Base interactions energy: -595.973 where: short stacking energy: -245.909 Base-Backbone interact. energy: -1.078 local terms energy: -276.336859 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -75.801 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: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -768.931663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.931663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.162690 (E_RNA) where: Base-Base interactions energy: -553.702 where: short stacking energy: -227.956 Base-Backbone interact. energy: -1.000 local terms energy: -220.460835 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1119.993689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.993689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.140838 (E_RNA) where: Base-Base interactions energy: -776.062 where: short stacking energy: -334.479 Base-Backbone interact. energy: -1.500 local terms energy: -345.578209 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -100.833 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1112.694073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.694073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.157197 (E_RNA) where: Base-Base interactions energy: -785.576 where: short stacking energy: -321.789 Base-Backbone interact. energy: -1.751 local terms energy: -327.830714 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -98.647 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1082.663097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.663097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.169069 (E_RNA) where: Base-Base interactions energy: -767.945 where: short stacking energy: -318.382 Base-Backbone interact. energy: -0.657 local terms energy: -315.567672 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1068.321584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.321584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.297085 (E_RNA) where: Base-Base interactions energy: -750.381 where: short stacking energy: -305.627 Base-Backbone interact. energy: 0.028 local terms energy: -320.944467 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -69.179 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -91.914 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1054.818269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.818269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.304358 (E_RNA) where: Base-Base interactions energy: -737.586 where: short stacking energy: -302.486 Base-Backbone interact. energy: -0.773 local terms energy: -318.944986 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -98.905 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -949.219893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.219893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.856084 (E_RNA) where: Base-Base interactions energy: -671.136 where: short stacking energy: -289.459 Base-Backbone interact. energy: 4.193 local terms energy: -288.912908 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -917.075685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.075685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.150287 (E_RNA) where: Base-Base interactions energy: -626.311 where: short stacking energy: -267.706 Base-Backbone interact. energy: 1.973 local terms energy: -300.812108 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -82.638 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: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -882.371156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.371156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.790774 (E_RNA) where: Base-Base interactions energy: -630.550 where: short stacking energy: -272.408 Base-Backbone interact. energy: -1.146 local terms energy: -265.094597 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -82.798 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -869.364065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.364065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.482633 (E_RNA) where: Base-Base interactions energy: -612.160 where: short stacking energy: -252.983 Base-Backbone interact. energy: -0.640 local terms energy: -262.682090 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -72.566 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -812.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.543800 (E_RNA) where: Base-Base interactions energy: -560.020 where: short stacking energy: -237.016 Base-Backbone interact. energy: 2.834 local terms energy: -262.357935 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -71.687 Dist. restrs. and SS energy: 6.950 (S_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: 140 Temperature: 0.900000 Total energy: -1123.336511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.336511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.783353 (E_RNA) where: Base-Base interactions energy: -781.435 where: short stacking energy: -336.569 Base-Backbone interact. energy: -1.098 local terms energy: -343.250322 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -93.520 Dist. restrs. and SS energy: 2.447 (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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1096.947609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.947609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.392367 (E_RNA) where: Base-Base interactions energy: -758.534 where: short stacking energy: -319.249 Base-Backbone interact. energy: -1.303 local terms energy: -339.554731 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -97.651 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1063.576580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.576580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.061222 (E_RNA) where: Base-Base interactions energy: -730.260 where: short stacking energy: -322.455 Base-Backbone interact. energy: 1.349 local terms energy: -335.149559 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -70.099 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -95.906 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1073.198855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.198855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.870833 (E_RNA) where: Base-Base interactions energy: -736.598 where: short stacking energy: -310.555 Base-Backbone interact. energy: -0.631 local terms energy: -339.642018 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -53.695 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: 3.672 (S_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: 140 Temperature: 1.100000 Total energy: -1015.872981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.872981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.161210 (E_RNA) where: Base-Base interactions energy: -712.642 where: short stacking energy: -302.387 Base-Backbone interact. energy: -1.178 local terms energy: -303.341195 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -949.250317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.250317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.322818 (E_RNA) where: Base-Base interactions energy: -657.561 where: short stacking energy: -286.249 Base-Backbone interact. energy: -0.349 local terms energy: -297.413189 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -67.205 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -84.318 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -921.334391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.334391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.016923 (E_RNA) where: Base-Base interactions energy: -634.531 where: short stacking energy: -285.952 Base-Backbone interact. energy: -0.153 local terms energy: -295.332665 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -83.842 Dist. restrs. and SS energy: 8.683 (S_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: 140 Temperature: 1.250000 Total energy: -913.055866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.055866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.786589 (E_RNA) where: Base-Base interactions energy: -626.347 where: short stacking energy: -261.461 Base-Backbone interact. energy: -0.190 local terms energy: -294.249536 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -78.156 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -811.916743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.916743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.017915 (E_RNA) where: Base-Base interactions energy: -565.436 where: short stacking energy: -219.727 Base-Backbone interact. energy: -0.506 local terms energy: -253.076237 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -794.989034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.989034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.602985 (E_RNA) where: Base-Base interactions energy: -569.521 where: short stacking energy: -241.646 Base-Backbone interact. energy: 1.062 local terms energy: -232.144262 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: 5.614 (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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1130.027070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.027070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.237056 (E_RNA) where: Base-Base interactions energy: -790.611 where: short stacking energy: -330.981 Base-Backbone interact. energy: -0.055 local terms energy: -341.570853 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -103.325 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1122.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.964287 (E_RNA) where: Base-Base interactions energy: -788.644 where: short stacking energy: -334.729 Base-Backbone interact. energy: -0.581 local terms energy: -334.739081 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -98.015 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1070.843739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.843739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.441421 (E_RNA) where: Base-Base interactions energy: -755.309 where: short stacking energy: -325.488 Base-Backbone interact. energy: -0.362 local terms energy: -315.769784 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1045.563865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.563865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.251195 (E_RNA) where: Base-Base interactions energy: -728.236 where: short stacking energy: -294.581 Base-Backbone interact. energy: -1.221 local terms energy: -318.794232 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1027.539554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.539554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.387854 (E_RNA) where: Base-Base interactions energy: -721.187 where: short stacking energy: -295.736 Base-Backbone interact. energy: -0.405 local terms energy: -307.795502 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -91.345 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -951.351301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.351301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.676003 (E_RNA) where: Base-Base interactions energy: -670.331 where: short stacking energy: -285.171 Base-Backbone interact. energy: -1.407 local terms energy: -284.937431 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -86.123 Dist. restrs. and SS energy: 5.325 (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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -899.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.708577 (E_RNA) where: Base-Base interactions energy: -625.151 where: short stacking energy: -255.679 Base-Backbone interact. energy: -0.657 local terms energy: -280.900427 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -79.291 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -832.433782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.433782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.088532 (E_RNA) where: Base-Base interactions energy: -574.593 where: short stacking energy: -238.481 Base-Backbone interact. energy: -2.346 local terms energy: -266.150168 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -68.723 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -790.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.019846 (E_RNA) where: Base-Base interactions energy: -562.860 where: short stacking energy: -214.654 Base-Backbone interact. energy: -0.234 local terms energy: -238.925470 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -774.773748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.773748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.938690 (E_RNA) where: Base-Base interactions energy: -534.990 where: short stacking energy: -213.132 Base-Backbone interact. energy: -0.910 local terms energy: -246.038864 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 7.165 (S_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: 142 Temperature: 0.900000 Total energy: -1126.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.304144 (E_RNA) where: Base-Base interactions energy: -783.471 where: short stacking energy: -329.038 Base-Backbone interact. energy: -1.005 local terms energy: -344.828252 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -100.091 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1100.492928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.492928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.892436 (E_RNA) where: Base-Base interactions energy: -769.320 where: short stacking energy: -322.270 Base-Backbone interact. energy: 1.499 local terms energy: -333.071267 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1061.614469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.614469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.126128 (E_RNA) where: Base-Base interactions energy: -751.946 where: short stacking energy: -317.993 Base-Backbone interact. energy: -1.081 local terms energy: -310.099765 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -73.188 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1062.827293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.827293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.918550 (E_RNA) where: Base-Base interactions energy: -753.069 where: short stacking energy: -317.629 Base-Backbone interact. energy: 1.965 local terms energy: -313.815162 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -96.989 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1041.684281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.684281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.004283 (E_RNA) where: Base-Base interactions energy: -728.837 where: short stacking energy: -303.320 Base-Backbone interact. energy: 1.517 local terms energy: -317.684434 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -92.135 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -974.666071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.666071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.858597 (E_RNA) where: Base-Base interactions energy: -694.980 where: short stacking energy: -286.413 Base-Backbone interact. energy: -0.322 local terms energy: -282.557133 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -85.276 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -929.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.082049 (E_RNA) where: Base-Base interactions energy: -651.514 where: short stacking energy: -277.765 Base-Backbone interact. energy: -0.109 local terms energy: -287.458944 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 9.461 (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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -871.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.641399 (E_RNA) where: Base-Base interactions energy: -601.664 where: short stacking energy: -271.044 Base-Backbone interact. energy: 0.454 local terms energy: -278.431727 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -67.737 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -815.236942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.236942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.959610 (E_RNA) where: Base-Base interactions energy: -573.414 where: short stacking energy: -252.743 Base-Backbone interact. energy: -1.668 local terms energy: -252.877907 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -60.881 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -748.802575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.802575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.755191 (E_RNA) where: Base-Base interactions energy: -527.268 where: short stacking energy: -241.958 Base-Backbone interact. energy: -0.855 local terms energy: -231.632303 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1122.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.729030 (E_RNA) where: Base-Base interactions energy: -773.852 where: short stacking energy: -331.988 Base-Backbone interact. energy: 0.655 local terms energy: -352.532159 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -99.786 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1096.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.082767 (E_RNA) where: Base-Base interactions energy: -775.023 where: short stacking energy: -332.041 Base-Backbone interact. energy: 2.974 local terms energy: -325.034279 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -95.214 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1081.565412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.565412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.440868 (E_RNA) where: Base-Base interactions energy: -755.719 where: short stacking energy: -314.678 Base-Backbone interact. energy: 0.439 local terms energy: -329.160826 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1059.317093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.317093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.830243 (E_RNA) where: Base-Base interactions energy: -739.354 where: short stacking energy: -316.529 Base-Backbone interact. energy: -0.169 local terms energy: -322.307051 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -92.233 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1065.217072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.217072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.273389 (E_RNA) where: Base-Base interactions energy: -756.572 where: short stacking energy: -316.440 Base-Backbone interact. energy: -1.864 local terms energy: -308.836492 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -96.637 Dist. restrs. and SS energy: 2.056 (S_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: 143 Temperature: 1.150000 Total energy: -940.872878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.872878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.090747 (E_RNA) where: Base-Base interactions energy: -668.692 where: short stacking energy: -279.514 Base-Backbone interact. energy: 0.524 local terms energy: -277.922522 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: 5.218 (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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -940.988391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.988391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.512491 (E_RNA) where: Base-Base interactions energy: -666.701 where: short stacking energy: -284.376 Base-Backbone interact. energy: -1.449 local terms energy: -280.362606 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 7.524 (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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -860.262654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.262654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.992329 (E_RNA) where: Base-Base interactions energy: -609.794 where: short stacking energy: -247.343 Base-Backbone interact. energy: -1.671 local terms energy: -258.526831 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 9.730 (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: 143 Temperature: 1.300000 Total energy: -795.382618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.382618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.582399 (E_RNA) where: Base-Base interactions energy: -570.733 where: short stacking energy: -239.566 Base-Backbone interact. energy: -0.287 local terms energy: -236.562272 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -776.141216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.141216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.223425 (E_RNA) where: Base-Base interactions energy: -569.051 where: short stacking energy: -243.659 Base-Backbone interact. energy: -0.849 local terms energy: -227.322949 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 21.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1128.358105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.358105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.997142 (E_RNA) where: Base-Base interactions energy: -790.813 where: short stacking energy: -345.176 Base-Backbone interact. energy: -0.404 local terms energy: -338.780701 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -92.898 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1103.730454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.730454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.034315 (E_RNA) where: Base-Base interactions energy: -766.905 where: short stacking energy: -329.300 Base-Backbone interact. energy: -0.725 local terms energy: -339.403905 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -74.513 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: 3.304 (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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1076.775786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.775786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.051909 (E_RNA) where: Base-Base interactions energy: -737.506 where: short stacking energy: -299.724 Base-Backbone interact. energy: -1.153 local terms energy: -339.393215 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -54.304 tors. eta vs tors. theta energy: -91.982 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1053.335797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.335797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.495137 (E_RNA) where: Base-Base interactions energy: -741.912 where: short stacking energy: -302.491 Base-Backbone interact. energy: -0.923 local terms energy: -311.660052 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -88.724 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1029.303808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.895301 (E_RNA) where: Base-Base interactions energy: -754.147 where: short stacking energy: -315.855 Base-Backbone interact. energy: -0.683 local terms energy: -277.064744 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -70.738 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -95.941 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -960.394666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.394666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.603631 (E_RNA) where: Base-Base interactions energy: -693.851 where: short stacking energy: -293.212 Base-Backbone interact. energy: -0.131 local terms energy: -273.621896 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -79.056 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -945.276862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.276862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.891126 (E_RNA) where: Base-Base interactions energy: -670.544 where: short stacking energy: -289.175 Base-Backbone interact. energy: 1.947 local terms energy: -285.293536 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -83.058 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -901.786149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.786149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.631101 (E_RNA) where: Base-Base interactions energy: -626.456 where: short stacking energy: -259.742 Base-Backbone interact. energy: -0.660 local terms energy: -281.515105 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -80.134 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -837.450230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.450230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.378429 (E_RNA) where: Base-Base interactions energy: -588.789 where: short stacking energy: -248.481 Base-Backbone interact. energy: 3.706 local terms energy: -257.296086 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -819.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.034911 (E_RNA) where: Base-Base interactions energy: -598.668 where: short stacking energy: -231.109 Base-Backbone interact. energy: 1.185 local terms energy: -228.551844 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1130.529408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.529408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.657848 (E_RNA) where: Base-Base interactions energy: -804.954 where: short stacking energy: -336.718 Base-Backbone interact. energy: 0.841 local terms energy: -328.545291 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1085.453328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.453328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.707290 (E_RNA) where: Base-Base interactions energy: -745.315 where: short stacking energy: -313.526 Base-Backbone interact. energy: -1.410 local terms energy: -339.982499 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: -96.358 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1074.831279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.831279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.131585 (E_RNA) where: Base-Base interactions energy: -748.428 where: short stacking energy: -314.641 Base-Backbone interact. energy: 0.473 local terms energy: -329.176603 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -96.818 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1071.011251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.011251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.457668 (E_RNA) where: Base-Base interactions energy: -752.146 where: short stacking energy: -301.780 Base-Backbone interact. energy: 0.205 local terms energy: -321.517068 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -95.750 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1031.340962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.340962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.155246 (E_RNA) where: Base-Base interactions energy: -731.213 where: short stacking energy: -328.463 Base-Backbone interact. energy: -0.490 local terms energy: -301.451487 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -90.436 Dist. restrs. and SS energy: 1.814 (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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -961.812018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.812018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.030865 (E_RNA) where: Base-Base interactions energy: -672.060 where: short stacking energy: -293.929 Base-Backbone interact. energy: -1.169 local terms energy: -298.802109 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -72.042 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -80.451 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -942.451162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.451162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.622137 (E_RNA) where: Base-Base interactions energy: -655.720 where: short stacking energy: -279.160 Base-Backbone interact. energy: -1.607 local terms energy: -287.295621 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -889.589085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.589085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.271547 (E_RNA) where: Base-Base interactions energy: -624.189 where: short stacking energy: -253.600 Base-Backbone interact. energy: -1.860 local terms energy: -278.223152 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: 14.682 (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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -848.212325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.212325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.411064 (E_RNA) where: Base-Base interactions energy: -597.052 where: short stacking energy: -249.531 Base-Backbone interact. energy: 0.315 local terms energy: -255.674863 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 4.199 (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: 145 Temperature: 1.350000 Total energy: -805.990113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.990113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.444003 (E_RNA) where: Base-Base interactions energy: -576.592 where: short stacking energy: -232.648 Base-Backbone interact. energy: -1.309 local terms energy: -233.543426 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1134.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.190616 (E_RNA) where: Base-Base interactions energy: -781.435 where: short stacking energy: -326.457 Base-Backbone interact. energy: -2.594 local terms energy: -354.160747 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -96.778 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1097.402909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.402909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.040589 (E_RNA) where: Base-Base interactions energy: -762.608 where: short stacking energy: -317.359 Base-Backbone interact. energy: -1.231 local terms energy: -336.201490 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1099.657512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.657512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.016074 (E_RNA) where: Base-Base interactions energy: -768.005 where: short stacking energy: -327.367 Base-Backbone interact. energy: -0.410 local terms energy: -334.600498 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -95.620 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1040.671759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.671759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.371431 (E_RNA) where: Base-Base interactions energy: -724.417 where: short stacking energy: -303.901 Base-Backbone interact. energy: -0.976 local terms energy: -315.978557 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -91.526 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1043.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.545577 (E_RNA) where: Base-Base interactions energy: -740.210 where: short stacking energy: -320.567 Base-Backbone interact. energy: -0.448 local terms energy: -303.887899 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -98.106 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -920.822244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.822244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.634258 (E_RNA) where: Base-Base interactions energy: -641.842 where: short stacking energy: -265.410 Base-Backbone interact. energy: 1.480 local terms energy: -288.271852 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 7.812 (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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -945.964926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.964926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.658608 (E_RNA) where: Base-Base interactions energy: -686.256 where: short stacking energy: -298.103 Base-Backbone interact. energy: -1.709 local terms energy: -261.694129 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: 3.694 (S_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: 146 Temperature: 1.250000 Total energy: -909.470153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.470153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.746582 (E_RNA) where: Base-Base interactions energy: -633.252 where: short stacking energy: -265.299 Base-Backbone interact. energy: 0.211 local terms energy: -285.705662 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -86.472 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -858.057570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.057570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.183512 (E_RNA) where: Base-Base interactions energy: -601.559 where: short stacking energy: -255.449 Base-Backbone interact. energy: -0.393 local terms energy: -267.230970 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -849.206196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.206196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.585109 (E_RNA) where: Base-Base interactions energy: -586.316 where: short stacking energy: -249.431 Base-Backbone interact. energy: -2.144 local terms energy: -266.124922 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -78.654 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1137.228625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.228625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.555376 (E_RNA) where: Base-Base interactions energy: -796.828 where: short stacking energy: -336.430 Base-Backbone interact. energy: -1.264 local terms energy: -342.463482 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -104.659 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1086.896144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.896144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.692368 (E_RNA) where: Base-Base interactions energy: -762.046 where: short stacking energy: -313.604 Base-Backbone interact. energy: -0.268 local terms energy: -326.378314 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1081.940754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.940754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.834282 (E_RNA) where: Base-Base interactions energy: -754.450 where: short stacking energy: -311.915 Base-Backbone interact. energy: -0.453 local terms energy: -329.931172 where: bonds (distance) C4'-P energy: -65.630 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -69.086 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1056.200255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.200255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.500927 (E_RNA) where: Base-Base interactions energy: -765.617 where: short stacking energy: -326.441 Base-Backbone interact. energy: 0.974 local terms energy: -292.857965 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -48.690 tors. eta vs tors. theta energy: -92.960 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1036.500408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.118589 (E_RNA) where: Base-Base interactions energy: -724.126 where: short stacking energy: -302.404 Base-Backbone interact. energy: -1.185 local terms energy: -312.807150 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -95.790 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -966.435614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.435614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.793760 (E_RNA) where: Base-Base interactions energy: -685.683 where: short stacking energy: -285.708 Base-Backbone interact. energy: -0.036 local terms energy: -284.074717 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: 3.358 (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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -961.089624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.089624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.053200 (E_RNA) where: Base-Base interactions energy: -682.155 where: short stacking energy: -296.378 Base-Backbone interact. energy: -1.162 local terms energy: -283.736892 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -75.740 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -909.486943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.486943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.674091 (E_RNA) where: Base-Base interactions energy: -633.495 where: short stacking energy: -282.029 Base-Backbone interact. energy: 1.500 local terms energy: -285.679539 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -839.182808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.182808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.733222 (E_RNA) where: Base-Base interactions energy: -601.907 where: short stacking energy: -250.338 Base-Backbone interact. energy: -0.578 local terms energy: -244.248754 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -860.036416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.036416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.322676 (E_RNA) where: Base-Base interactions energy: -610.970 where: short stacking energy: -262.813 Base-Backbone interact. energy: -1.704 local terms energy: -254.648849 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -80.072 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1138.925124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.925124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.523352 (E_RNA) where: Base-Base interactions energy: -807.301 where: short stacking energy: -344.359 Base-Backbone interact. energy: -1.290 local terms energy: -332.932792 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -66.503 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -101.355 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1084.145203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.145203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.485666 (E_RNA) where: Base-Base interactions energy: -741.702 where: short stacking energy: -316.618 Base-Backbone interact. energy: -2.306 local terms energy: -340.477019 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -99.419 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1070.433629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.433629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.737666 (E_RNA) where: Base-Base interactions energy: -734.762 where: short stacking energy: -309.333 Base-Backbone interact. energy: 0.126 local terms energy: -338.100874 where: bonds (distance) C4'-P energy: -67.275 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -88.575 Dist. restrs. and SS energy: 2.304 (S_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: 148 Temperature: 1.050000 Total energy: -1050.366182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.366182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.217441 (E_RNA) where: Base-Base interactions energy: -750.399 where: short stacking energy: -328.944 Base-Backbone interact. energy: 0.462 local terms energy: -301.280884 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -90.350 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1044.701568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.701568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.516307 (E_RNA) where: Base-Base interactions energy: -729.136 where: short stacking energy: -305.392 Base-Backbone interact. energy: 2.293 local terms energy: -319.673157 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -984.080651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.080651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.575990 (E_RNA) where: Base-Base interactions energy: -677.557 where: short stacking energy: -291.480 Base-Backbone interact. energy: -1.767 local terms energy: -308.251314 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -90.573 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -901.235632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.235632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.700952 (E_RNA) where: Base-Base interactions energy: -644.609 where: short stacking energy: -271.296 Base-Backbone interact. energy: -2.128 local terms energy: -258.964201 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -74.192 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -904.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.923564 (E_RNA) where: Base-Base interactions energy: -627.147 where: short stacking energy: -267.071 Base-Backbone interact. energy: -1.336 local terms energy: -285.440073 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -79.789 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -862.444319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.444319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.933054 (E_RNA) where: Base-Base interactions energy: -601.288 where: short stacking energy: -253.257 Base-Backbone interact. energy: 0.488 local terms energy: -270.133077 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -70.016 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -839.516374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.516374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.096342 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -231.499 Base-Backbone interact. energy: 2.253 local terms energy: -257.927394 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -71.733 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: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1132.955281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.955281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.195957 (E_RNA) where: Base-Base interactions energy: -811.740 where: short stacking energy: -340.074 Base-Backbone interact. energy: -1.617 local terms energy: -323.839448 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1080.664290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.664290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.907042 (E_RNA) where: Base-Base interactions energy: -761.272 where: short stacking energy: -306.458 Base-Backbone interact. energy: 0.743 local terms energy: -321.378190 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -91.770 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1078.632069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.632069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.199658 (E_RNA) where: Base-Base interactions energy: -754.915 where: short stacking energy: -309.598 Base-Backbone interact. energy: 0.191 local terms energy: -326.475119 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1043.093597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.093597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.972846 (E_RNA) where: Base-Base interactions energy: -744.674 where: short stacking energy: -314.471 Base-Backbone interact. energy: 1.606 local terms energy: -302.904672 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -88.646 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1036.969504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.969504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.333075 (E_RNA) where: Base-Base interactions energy: -713.061 where: short stacking energy: -299.668 Base-Backbone interact. energy: 0.112 local terms energy: -325.384205 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -96.084 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -961.655553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.655553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.881441 (E_RNA) where: Base-Base interactions energy: -668.507 where: short stacking energy: -280.824 Base-Backbone interact. energy: -2.354 local terms energy: -294.019675 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: 3.226 (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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -908.234277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.234277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.583204 (E_RNA) where: Base-Base interactions energy: -642.535 where: short stacking energy: -268.058 Base-Backbone interact. energy: -1.239 local terms energy: -273.809756 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: 9.349 (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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -889.671999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.671999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.208910 (E_RNA) where: Base-Base interactions energy: -615.805 where: short stacking energy: -253.904 Base-Backbone interact. energy: -1.179 local terms energy: -281.225121 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -862.485810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.485810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.161307 (E_RNA) where: Base-Base interactions energy: -604.005 where: short stacking energy: -264.877 Base-Backbone interact. energy: 0.384 local terms energy: -265.540338 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -792.619542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.619542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.791094 (E_RNA) where: Base-Base interactions energy: -564.917 where: short stacking energy: -228.167 Base-Backbone interact. energy: -0.139 local terms energy: -236.734584 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1134.563386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.563386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.638091 (E_RNA) where: Base-Base interactions energy: -802.994 where: short stacking energy: -333.594 Base-Backbone interact. energy: 2.591 local terms energy: -336.235052 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -95.282 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1096.663220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.663220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.835641 (E_RNA) where: Base-Base interactions energy: -768.272 where: short stacking energy: -321.046 Base-Backbone interact. energy: -1.477 local terms energy: -328.086844 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1074.540902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.540902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.780800 (E_RNA) where: Base-Base interactions energy: -765.827 where: short stacking energy: -306.184 Base-Backbone interact. energy: -2.401 local terms energy: -309.551967 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -90.267 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1055.937421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.937421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.126360 (E_RNA) where: Base-Base interactions energy: -733.461 where: short stacking energy: -312.336 Base-Backbone interact. energy: -0.515 local terms energy: -324.150182 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -92.225 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1030.531608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.531608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.090559 (E_RNA) where: Base-Base interactions energy: -722.029 where: short stacking energy: -305.656 Base-Backbone interact. energy: -1.711 local terms energy: -310.350561 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -94.293 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -966.024060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.024060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.907092 (E_RNA) where: Base-Base interactions energy: -672.207 where: short stacking energy: -295.772 Base-Backbone interact. energy: 0.874 local terms energy: -299.574382 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -929.975934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.975934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.842262 (E_RNA) where: Base-Base interactions energy: -641.211 where: short stacking energy: -280.670 Base-Backbone interact. energy: -1.995 local terms energy: -296.635960 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -859.752676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.752676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.032346 (E_RNA) where: Base-Base interactions energy: -582.330 where: short stacking energy: -235.260 Base-Backbone interact. energy: -0.840 local terms energy: -285.861861 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -805.832574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.832574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.803739 (E_RNA) where: Base-Base interactions energy: -558.417 where: short stacking energy: -227.184 Base-Backbone interact. energy: -0.902 local terms energy: -252.484776 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -834.003359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.003359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.496949 (E_RNA) where: Base-Base interactions energy: -597.693 where: short stacking energy: -245.336 Base-Backbone interact. energy: 7.843 local terms energy: -251.647030 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1150.382310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.382310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.247290 (E_RNA) where: Base-Base interactions energy: -807.901 where: short stacking energy: -340.450 Base-Backbone interact. energy: 0.204 local terms energy: -345.550093 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -98.532 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1096.275147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.275147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.305998 (E_RNA) where: Base-Base interactions energy: -759.243 where: short stacking energy: -329.103 Base-Backbone interact. energy: -0.923 local terms energy: -339.139972 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -96.961 Dist. restrs. and SS energy: 3.031 (S_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: 151 Temperature: 1.000000 Total energy: -1077.552742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.552742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.342065 (E_RNA) where: Base-Base interactions energy: -750.666 where: short stacking energy: -313.493 Base-Backbone interact. energy: 0.096 local terms energy: -330.772239 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 3.789 (S_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: 151 Temperature: 1.050000 Total energy: -1063.756378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.756378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.957970 (E_RNA) where: Base-Base interactions energy: -756.900 where: short stacking energy: -315.420 Base-Backbone interact. energy: -2.408 local terms energy: -306.650021 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: 2.202 (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: 151 Temperature: 1.100000 Total energy: -1029.652692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.652692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.557380 (E_RNA) where: Base-Base interactions energy: -720.735 where: short stacking energy: -298.226 Base-Backbone interact. energy: -1.042 local terms energy: -310.779892 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -965.425731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.425731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.553307 (E_RNA) where: Base-Base interactions energy: -681.811 where: short stacking energy: -282.500 Base-Backbone interact. energy: -3.575 local terms energy: -287.166878 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -89.157 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -929.401788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.401788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.730302 (E_RNA) where: Base-Base interactions energy: -643.854 where: short stacking energy: -278.762 Base-Backbone interact. energy: -1.438 local terms energy: -292.438763 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -82.859 Dist. restrs. and SS energy: 8.329 (S_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: 151 Temperature: 1.250000 Total energy: -877.301802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.301802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.892102 (E_RNA) where: Base-Base interactions energy: -612.692 where: short stacking energy: -241.506 Base-Backbone interact. energy: -0.068 local terms energy: -271.131526 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -74.674 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -831.059224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.059224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.390863 (E_RNA) where: Base-Base interactions energy: -585.287 where: short stacking energy: -242.624 Base-Backbone interact. energy: -0.485 local terms energy: -251.618805 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -817.469658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.469658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.757455 (E_RNA) where: Base-Base interactions energy: -571.216 where: short stacking energy: -245.260 Base-Backbone interact. energy: 1.091 local terms energy: -256.631926 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -72.028 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: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1151.972732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.972732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.195388 (E_RNA) where: Base-Base interactions energy: -801.455 where: short stacking energy: -335.440 Base-Backbone interact. energy: 0.269 local terms energy: -354.008430 where: bonds (distance) C4'-P energy: -62.401 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -73.821 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -99.119 Dist. restrs. and SS energy: 3.223 (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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1101.504148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.504148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.700625 (E_RNA) where: Base-Base interactions energy: -766.918 where: short stacking energy: -318.442 Base-Backbone interact. energy: -0.329 local terms energy: -336.453915 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -95.879 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1089.113241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.113241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.069361 (E_RNA) where: Base-Base interactions energy: -765.800 where: short stacking energy: -315.033 Base-Backbone interact. energy: -0.171 local terms energy: -326.099153 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -101.859 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1053.963264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.416610 (E_RNA) where: Base-Base interactions energy: -752.711 where: short stacking energy: -304.700 Base-Backbone interact. energy: 0.058 local terms energy: -304.763504 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1043.827539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.827539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.042924 (E_RNA) where: Base-Base interactions energy: -736.180 where: short stacking energy: -313.855 Base-Backbone interact. energy: -1.297 local terms energy: -309.565780 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -89.896 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -977.100416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.100416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.172269 (E_RNA) where: Base-Base interactions energy: -692.280 where: short stacking energy: -303.358 Base-Backbone interact. energy: -2.683 local terms energy: -286.209195 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -87.779 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -917.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.885509 (E_RNA) where: Base-Base interactions energy: -641.810 where: short stacking energy: -275.427 Base-Backbone interact. energy: -0.661 local terms energy: -284.414755 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -78.398 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -868.649063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.649063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.136674 (E_RNA) where: Base-Base interactions energy: -598.775 where: short stacking energy: -244.055 Base-Backbone interact. energy: 0.239 local terms energy: -275.601350 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -78.029 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -812.069652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.069652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.246135 (E_RNA) where: Base-Base interactions energy: -564.414 where: short stacking energy: -243.609 Base-Backbone interact. energy: 0.078 local terms energy: -254.909514 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -759.793250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.793250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.621510 (E_RNA) where: Base-Base interactions energy: -535.223 where: short stacking energy: -220.423 Base-Backbone interact. energy: 4.935 local terms energy: -236.333821 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 6.828 (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: 153 Temperature: 0.900000 Total energy: -1151.770070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.770070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.821997 (E_RNA) where: Base-Base interactions energy: -816.669 where: short stacking energy: -355.243 Base-Backbone interact. energy: -1.032 local terms energy: -337.120299 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -105.808 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1103.020851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.020851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.311360 (E_RNA) where: Base-Base interactions energy: -772.639 where: short stacking energy: -330.576 Base-Backbone interact. energy: -1.836 local terms energy: -331.836116 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -101.070 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1078.245193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.245193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.056233 (E_RNA) where: Base-Base interactions energy: -754.319 where: short stacking energy: -319.132 Base-Backbone interact. energy: -2.363 local terms energy: -324.373501 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -92.495 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1048.569084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.569084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.668825 (E_RNA) where: Base-Base interactions energy: -740.937 where: short stacking energy: -302.648 Base-Backbone interact. energy: 1.382 local terms energy: -310.114054 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1061.166753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.166753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.347074 (E_RNA) where: Base-Base interactions energy: -747.646 where: short stacking energy: -316.128 Base-Backbone interact. energy: -0.086 local terms energy: -316.615256 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -97.326 Dist. restrs. and SS energy: 3.180 (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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1012.390052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.390052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.226319 (E_RNA) where: Base-Base interactions energy: -700.115 where: short stacking energy: -292.282 Base-Backbone interact. energy: 0.456 local terms energy: -314.566895 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -63.304 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -894.702865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.702865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.377259 (E_RNA) where: Base-Base interactions energy: -617.378 where: short stacking energy: -268.369 Base-Backbone interact. energy: -2.017 local terms energy: -290.982421 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: 15.674 (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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -869.939102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.939102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.146803 (E_RNA) where: Base-Base interactions energy: -615.771 where: short stacking energy: -256.296 Base-Backbone interact. energy: 1.935 local terms energy: -262.311116 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -65.679 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -755.321829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.321829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.767602 (E_RNA) where: Base-Base interactions energy: -514.948 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.544 local terms energy: -249.275472 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -49.656 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -803.241673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.241673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.234798 (E_RNA) where: Base-Base interactions energy: -557.904 where: short stacking energy: -238.546 Base-Backbone interact. energy: 1.848 local terms energy: -258.178791 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1119.340729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.340729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.783848 (E_RNA) where: Base-Base interactions energy: -761.772 where: short stacking energy: -316.304 Base-Backbone interact. energy: -0.755 local terms energy: -359.257063 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -56.339 tors. eta vs tors. theta energy: -99.519 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1100.262992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.262992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.953346 (E_RNA) where: Base-Base interactions energy: -771.826 where: short stacking energy: -334.035 Base-Backbone interact. energy: -0.531 local terms energy: -330.595952 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1057.698963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.698963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.147284 (E_RNA) where: Base-Base interactions energy: -756.117 where: short stacking energy: -310.038 Base-Backbone interact. energy: -0.588 local terms energy: -301.441576 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1059.535766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.535766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.680316 (E_RNA) where: Base-Base interactions energy: -733.342 where: short stacking energy: -298.991 Base-Backbone interact. energy: -1.621 local terms energy: -327.717756 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -91.113 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1030.934943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.934943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.552030 (E_RNA) where: Base-Base interactions energy: -728.147 where: short stacking energy: -305.562 Base-Backbone interact. energy: 0.359 local terms energy: -304.763609 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -86.300 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1031.124490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.124490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.431935 (E_RNA) where: Base-Base interactions energy: -717.770 where: short stacking energy: -292.810 Base-Backbone interact. energy: 0.115 local terms energy: -315.776702 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -97.244 Dist. restrs. and SS energy: 2.307 (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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -897.655399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.655399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.888392 (E_RNA) where: Base-Base interactions energy: -610.977 where: short stacking energy: -253.862 Base-Backbone interact. energy: 0.950 local terms energy: -295.860974 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 8.233 (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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -913.322292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.322292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.685280 (E_RNA) where: Base-Base interactions energy: -628.217 where: short stacking energy: -254.937 Base-Backbone interact. energy: 2.342 local terms energy: -293.810115 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -77.293 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -860.920586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.920586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.845875 (E_RNA) where: Base-Base interactions energy: -611.792 where: short stacking energy: -251.655 Base-Backbone interact. energy: -1.086 local terms energy: -252.968565 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -781.505370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.505370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.205100 (E_RNA) where: Base-Base interactions energy: -533.508 where: short stacking energy: -224.647 Base-Backbone interact. energy: -1.853 local terms energy: -256.844837 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 10.700 (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: 155 Temperature: 0.900000 Total energy: -1131.929473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.929473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.661250 (E_RNA) where: Base-Base interactions energy: -774.200 where: short stacking energy: -317.579 Base-Backbone interact. energy: -1.084 local terms energy: -360.378051 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -102.049 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1093.648578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.648578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.772543 (E_RNA) where: Base-Base interactions energy: -769.291 where: short stacking energy: -327.905 Base-Backbone interact. energy: 1.635 local terms energy: -329.116951 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -99.614 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1070.267095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.267095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.898195 (E_RNA) where: Base-Base interactions energy: -753.435 where: short stacking energy: -329.248 Base-Backbone interact. energy: -0.580 local terms energy: -318.883007 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -69.847 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -95.378 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1079.651456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.651456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.876119 (E_RNA) where: Base-Base interactions energy: -746.148 where: short stacking energy: -316.890 Base-Backbone interact. energy: 0.941 local terms energy: -336.669087 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -93.218 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1023.519404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.519404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.776490 (E_RNA) where: Base-Base interactions energy: -731.599 where: short stacking energy: -296.177 Base-Backbone interact. energy: -0.920 local terms energy: -292.257063 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1020.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.576317 (E_RNA) where: Base-Base interactions energy: -728.854 where: short stacking energy: -306.322 Base-Backbone interact. energy: -0.288 local terms energy: -296.433824 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 4.598 (S_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: 155 Temperature: 1.200000 Total energy: -915.069726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.069726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.457690 (E_RNA) where: Base-Base interactions energy: -626.925 where: short stacking energy: -268.915 Base-Backbone interact. energy: -0.437 local terms energy: -295.095762 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -906.191950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.842495 (E_RNA) where: Base-Base interactions energy: -636.251 where: short stacking energy: -271.380 Base-Backbone interact. energy: -1.653 local terms energy: -279.939251 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -81.576 Dist. restrs. and SS energy: 11.651 (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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -867.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.779254 (E_RNA) where: Base-Base interactions energy: -614.048 where: short stacking energy: -247.646 Base-Backbone interact. energy: -1.430 local terms energy: -260.301313 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -70.212 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -766.891732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.891732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.687337 (E_RNA) where: Base-Base interactions energy: -536.517 where: short stacking energy: -230.379 Base-Backbone interact. energy: 0.128 local terms energy: -240.297951 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1108.339323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.339323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.550332 (E_RNA) where: Base-Base interactions energy: -772.618 where: short stacking energy: -322.358 Base-Backbone interact. energy: -1.176 local terms energy: -337.755778 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -93.377 Dist. restrs. and SS energy: 3.211 (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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1105.016130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.016130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.555539 (E_RNA) where: Base-Base interactions energy: -765.543 where: short stacking energy: -309.805 Base-Backbone interact. energy: -0.541 local terms energy: -341.471474 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -67.982 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -98.868 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1061.688210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.688210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.116253 (E_RNA) where: Base-Base interactions energy: -745.458 where: short stacking energy: -296.974 Base-Backbone interact. energy: 0.768 local terms energy: -319.425450 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -94.435 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1058.692065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.692065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.573949 (E_RNA) where: Base-Base interactions energy: -730.969 where: short stacking energy: -317.304 Base-Backbone interact. energy: -1.548 local terms energy: -330.056974 where: bonds (distance) C4'-P energy: -59.850 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -95.983 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1025.775982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.775982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.555323 (E_RNA) where: Base-Base interactions energy: -723.493 where: short stacking energy: -300.483 Base-Backbone interact. energy: 1.292 local terms energy: -307.354139 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -977.204305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.204305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.492805 (E_RNA) where: Base-Base interactions energy: -695.702 where: short stacking energy: -289.064 Base-Backbone interact. energy: -1.756 local terms energy: -284.034206 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -922.534746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.534746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.168794 (E_RNA) where: Base-Base interactions energy: -634.150 where: short stacking energy: -259.391 Base-Backbone interact. energy: -2.117 local terms energy: -289.901860 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -78.691 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -902.864962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.864962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.477428 (E_RNA) where: Base-Base interactions energy: -653.451 where: short stacking energy: -283.829 Base-Backbone interact. energy: 2.323 local terms energy: -255.349047 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -74.998 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -837.377512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.377512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.864461 (E_RNA) where: Base-Base interactions energy: -594.429 where: short stacking energy: -239.804 Base-Backbone interact. energy: 0.208 local terms energy: -251.643810 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 8.487 (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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -797.307078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.307078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.862486 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -239.265 Base-Backbone interact. energy: 2.498 local terms energy: -266.810416 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 16.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1120.328968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.328968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.466408 (E_RNA) where: Base-Base interactions energy: -778.273 where: short stacking energy: -320.251 Base-Backbone interact. energy: -1.988 local terms energy: -342.205034 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -101.798 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1095.794466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.794466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.820532 (E_RNA) where: Base-Base interactions energy: -741.960 where: short stacking energy: -328.776 Base-Backbone interact. energy: -0.303 local terms energy: -354.557726 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -110.078 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1080.972146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.972146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.324221 (E_RNA) where: Base-Base interactions energy: -758.212 where: short stacking energy: -318.775 Base-Backbone interact. energy: -0.351 local terms energy: -325.761855 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -92.056 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1049.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.728495 (E_RNA) where: Base-Base interactions energy: -728.000 where: short stacking energy: -307.620 Base-Backbone interact. energy: -1.204 local terms energy: -323.523800 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1033.679059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.679059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.863692 (E_RNA) where: Base-Base interactions energy: -731.054 where: short stacking energy: -302.046 Base-Backbone interact. energy: -0.286 local terms energy: -304.523830 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1001.727989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.579559 (E_RNA) where: Base-Base interactions energy: -696.255 where: short stacking energy: -285.349 Base-Backbone interact. energy: -0.846 local terms energy: -308.478805 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -932.294667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.294667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.993329 (E_RNA) where: Base-Base interactions energy: -655.526 where: short stacking energy: -279.078 Base-Backbone interact. energy: -1.999 local terms energy: -280.467758 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -79.761 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -905.537905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.537905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.970491 (E_RNA) where: Base-Base interactions energy: -645.859 where: short stacking energy: -273.620 Base-Backbone interact. energy: -0.789 local terms energy: -265.322504 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 6.433 (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: 157 Temperature: 1.300000 Total energy: -843.280787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.280787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.695984 (E_RNA) where: Base-Base interactions energy: -591.506 where: short stacking energy: -230.763 Base-Backbone interact. energy: 4.996 local terms energy: -264.185345 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -854.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.371442 (E_RNA) where: Base-Base interactions energy: -614.842 where: short stacking energy: -263.344 Base-Backbone interact. energy: 2.114 local terms energy: -253.643761 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -74.218 Dist. restrs. and SS energy: 11.625 (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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1126.491152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.491152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.036879 (E_RNA) where: Base-Base interactions energy: -792.427 where: short stacking energy: -334.123 Base-Backbone interact. energy: -0.892 local terms energy: -335.718124 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -103.743 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1106.080516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.080516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.009354 (E_RNA) where: Base-Base interactions energy: -778.043 where: short stacking energy: -324.055 Base-Backbone interact. energy: 1.163 local terms energy: -332.129532 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -59.008 tors. eta vs tors. theta energy: -96.727 Dist. restrs. and SS energy: 2.929 (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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1077.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.555961 (E_RNA) where: Base-Base interactions energy: -762.762 where: short stacking energy: -327.366 Base-Backbone interact. energy: -0.875 local terms energy: -317.918889 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -96.902 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1049.421452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.421452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.155683 (E_RNA) where: Base-Base interactions energy: -740.323 where: short stacking energy: -298.460 Base-Backbone interact. energy: -0.344 local terms energy: -310.488616 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -90.140 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1020.971560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.971560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.366624 (E_RNA) where: Base-Base interactions energy: -720.357 where: short stacking energy: -297.256 Base-Backbone interact. energy: -2.274 local terms energy: -300.736515 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -86.228 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -996.999920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.999920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.252216 (E_RNA) where: Base-Base interactions energy: -696.302 where: short stacking energy: -287.875 Base-Backbone interact. energy: -2.195 local terms energy: -299.755314 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -909.944475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.944475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.395609 (E_RNA) where: Base-Base interactions energy: -628.493 where: short stacking energy: -280.715 Base-Backbone interact. energy: -0.701 local terms energy: -288.201284 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 7.451 (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: 158 Temperature: 1.250000 Total energy: -896.846278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.846278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.732874 (E_RNA) where: Base-Base interactions energy: -618.628 where: short stacking energy: -254.325 Base-Backbone interact. energy: 0.396 local terms energy: -286.501089 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -84.608 Dist. restrs. and SS energy: 7.887 (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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -849.122776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.122776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.729613 (E_RNA) where: Base-Base interactions energy: -605.624 where: short stacking energy: -257.680 Base-Backbone interact. energy: 4.817 local terms energy: -261.923211 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -803.801345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.801345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.806730 (E_RNA) where: Base-Base interactions energy: -545.161 where: short stacking energy: -237.773 Base-Backbone interact. energy: -0.945 local terms energy: -269.700433 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: 12.005 (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: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1113.330453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.330453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.796067 (E_RNA) where: Base-Base interactions energy: -779.285 where: short stacking energy: -333.524 Base-Backbone interact. energy: -0.200 local terms energy: -337.310956 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -98.423 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1127.542659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.542659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.911614 (E_RNA) where: Base-Base interactions energy: -791.085 where: short stacking energy: -333.948 Base-Backbone interact. energy: -1.357 local terms energy: -337.469209 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -101.900 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1073.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.076067 (E_RNA) where: Base-Base interactions energy: -745.179 where: short stacking energy: -305.762 Base-Backbone interact. energy: -0.003 local terms energy: -328.894012 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -92.348 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1050.133242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.133242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.842604 (E_RNA) where: Base-Base interactions energy: -742.796 where: short stacking energy: -316.974 Base-Backbone interact. energy: -0.044 local terms energy: -310.002707 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -93.655 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1030.802312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.802312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.008784 (E_RNA) where: Base-Base interactions energy: -730.808 where: short stacking energy: -310.303 Base-Backbone interact. energy: -0.519 local terms energy: -300.681113 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -91.127 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1006.677462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.677462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.023713 (E_RNA) where: Base-Base interactions energy: -730.781 where: short stacking energy: -287.404 Base-Backbone interact. energy: -1.425 local terms energy: -275.817367 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -955.056486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.056486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.612624 (E_RNA) where: Base-Base interactions energy: -658.753 where: short stacking energy: -287.445 Base-Backbone interact. energy: -3.045 local terms energy: -296.814264 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -897.127823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.127823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.963269 (E_RNA) where: Base-Base interactions energy: -637.933 where: short stacking energy: -255.372 Base-Backbone interact. energy: -1.678 local terms energy: -272.352877 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 14.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -846.087636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.087636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.497740 (E_RNA) where: Base-Base interactions energy: -586.248 where: short stacking energy: -242.820 Base-Backbone interact. energy: 12.227 local terms energy: -277.476852 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -71.236 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -810.782574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.782574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.122577 (E_RNA) where: Base-Base interactions energy: -603.929 where: short stacking energy: -258.061 Base-Backbone interact. energy: 0.307 local terms energy: -222.500415 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 15.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1136.096824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.096824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.682827 (E_RNA) where: Base-Base interactions energy: -790.251 where: short stacking energy: -337.593 Base-Backbone interact. energy: -1.992 local terms energy: -346.439720 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -98.618 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1106.930884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.930884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.518652 (E_RNA) where: Base-Base interactions energy: -778.453 where: short stacking energy: -341.910 Base-Backbone interact. energy: -1.314 local terms energy: -330.751984 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1089.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.454237 (E_RNA) where: Base-Base interactions energy: -777.157 where: short stacking energy: -318.404 Base-Backbone interact. energy: -0.715 local terms energy: -314.581412 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -98.615 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1048.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.280591 (E_RNA) where: Base-Base interactions energy: -746.181 where: short stacking energy: -315.830 Base-Backbone interact. energy: -0.606 local terms energy: -303.493780 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1031.940419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.940419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.431735 (E_RNA) where: Base-Base interactions energy: -722.356 where: short stacking energy: -303.916 Base-Backbone interact. energy: -1.024 local terms energy: -310.051819 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -980.906166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.906166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.789394 (E_RNA) where: Base-Base interactions energy: -709.709 where: short stacking energy: -301.741 Base-Backbone interact. energy: -0.225 local terms energy: -273.855060 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -958.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.334063 (E_RNA) where: Base-Base interactions energy: -665.636 where: short stacking energy: -280.711 Base-Backbone interact. energy: -2.796 local terms energy: -294.902101 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -886.057341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.057341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.992812 (E_RNA) where: Base-Base interactions energy: -632.012 where: short stacking energy: -262.518 Base-Backbone interact. energy: 3.011 local terms energy: -265.992112 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: 8.935 (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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -853.266410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.266410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.845749 (E_RNA) where: Base-Base interactions energy: -602.349 where: short stacking energy: -250.964 Base-Backbone interact. energy: -0.121 local terms energy: -256.375688 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -784.416120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.416120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.062512 (E_RNA) where: Base-Base interactions energy: -561.840 where: short stacking energy: -220.057 Base-Backbone interact. energy: 5.541 local terms energy: -242.763062 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -66.757 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1138.850902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.850902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.183487 (E_RNA) where: Base-Base interactions energy: -795.754 where: short stacking energy: -336.302 Base-Backbone interact. energy: -0.879 local terms energy: -344.550170 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -103.607 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1111.513445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.513445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.237035 (E_RNA) where: Base-Base interactions energy: -769.119 where: short stacking energy: -319.470 Base-Backbone interact. energy: -0.279 local terms energy: -344.839695 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -98.561 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1082.873315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.873315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.478225 (E_RNA) where: Base-Base interactions energy: -760.669 where: short stacking energy: -321.877 Base-Backbone interact. energy: -1.069 local terms energy: -322.740562 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -97.074 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1049.192752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.192752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.547075 (E_RNA) where: Base-Base interactions energy: -739.565 where: short stacking energy: -311.416 Base-Backbone interact. energy: 0.854 local terms energy: -312.836324 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -96.709 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1049.029467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.029467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.851758 (E_RNA) where: Base-Base interactions energy: -733.735 where: short stacking energy: -316.338 Base-Backbone interact. energy: 1.709 local terms energy: -317.825362 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -92.716 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -997.096899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.698978 (E_RNA) where: Base-Base interactions energy: -701.999 where: short stacking energy: -292.007 Base-Backbone interact. energy: -1.210 local terms energy: -295.489734 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -76.359 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -934.042117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.042117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.008884 (E_RNA) where: Base-Base interactions energy: -661.394 where: short stacking energy: -290.647 Base-Backbone interact. energy: -1.415 local terms energy: -277.200154 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -883.157738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.157738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.466123 (E_RNA) where: Base-Base interactions energy: -613.187 where: short stacking energy: -258.466 Base-Backbone interact. energy: 1.468 local terms energy: -277.746705 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -874.381181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.501144 (E_RNA) where: Base-Base interactions energy: -625.195 where: short stacking energy: -262.827 Base-Backbone interact. energy: -0.243 local terms energy: -254.063184 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -822.139729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.139729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.760468 (E_RNA) where: Base-Base interactions energy: -571.964 where: short stacking energy: -226.666 Base-Backbone interact. energy: -1.997 local terms energy: -251.800088 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1132.089025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.089025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.615079 (E_RNA) where: Base-Base interactions energy: -795.180 where: short stacking energy: -332.237 Base-Backbone interact. energy: -3.322 local terms energy: -336.112775 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -96.520 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1098.819158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.819158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.483751 (E_RNA) where: Base-Base interactions energy: -771.278 where: short stacking energy: -324.547 Base-Backbone interact. energy: -0.186 local terms energy: -330.019420 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -99.259 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1088.791151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.791151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.432928 (E_RNA) where: Base-Base interactions energy: -766.932 where: short stacking energy: -312.342 Base-Backbone interact. energy: -1.449 local terms energy: -322.052287 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -97.841 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1048.442000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.442000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.528291 (E_RNA) where: Base-Base interactions energy: -738.351 where: short stacking energy: -313.138 Base-Backbone interact. energy: 0.314 local terms energy: -311.491467 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1029.128233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.128233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.222878 (E_RNA) where: Base-Base interactions energy: -722.373 where: short stacking energy: -294.469 Base-Backbone interact. energy: -0.491 local terms energy: -307.358593 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1006.236695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.236695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.659617 (E_RNA) where: Base-Base interactions energy: -715.205 where: short stacking energy: -294.031 Base-Backbone interact. energy: -0.008 local terms energy: -292.446145 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -935.674332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.674332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.870619 (E_RNA) where: Base-Base interactions energy: -643.983 where: short stacking energy: -269.115 Base-Backbone interact. energy: -2.086 local terms energy: -296.801845 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -887.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.462586 (E_RNA) where: Base-Base interactions energy: -615.086 where: short stacking energy: -267.088 Base-Backbone interact. energy: 2.155 local terms energy: -280.531835 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -73.190 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -887.930256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.930256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.457421 (E_RNA) where: Base-Base interactions energy: -628.767 where: short stacking energy: -263.194 Base-Backbone interact. energy: -1.328 local terms energy: -267.362526 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -79.983 Dist. restrs. and SS energy: 9.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -809.784640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.784640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.860808 (E_RNA) where: Base-Base interactions energy: -586.936 where: short stacking energy: -215.053 Base-Backbone interact. energy: 5.778 local terms energy: -231.702865 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 3.076 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1138.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.900294 (E_RNA) where: Base-Base interactions energy: -811.230 where: short stacking energy: -320.785 Base-Backbone interact. energy: 1.960 local terms energy: -331.630400 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -93.799 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1112.529770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.529770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.230290 (E_RNA) where: Base-Base interactions energy: -770.356 where: short stacking energy: -337.828 Base-Backbone interact. energy: 2.563 local terms energy: -348.437363 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -57.948 tors. eta vs tors. theta energy: -98.529 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1082.940218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.940218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.323638 (E_RNA) where: Base-Base interactions energy: -745.094 where: short stacking energy: -325.089 Base-Backbone interact. energy: -0.312 local terms energy: -339.917400 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -98.593 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1056.162010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.162010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.319656 (E_RNA) where: Base-Base interactions energy: -749.748 where: short stacking energy: -316.331 Base-Backbone interact. energy: 4.311 local terms energy: -312.882699 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -89.753 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1033.273212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.273212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.713678 (E_RNA) where: Base-Base interactions energy: -737.664 where: short stacking energy: -301.619 Base-Backbone interact. energy: -1.619 local terms energy: -294.431146 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -86.386 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -948.398507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.194409 (E_RNA) where: Base-Base interactions energy: -671.349 where: short stacking energy: -294.307 Base-Backbone interact. energy: 0.411 local terms energy: -284.255928 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -960.012861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.012861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.317232 (E_RNA) where: Base-Base interactions energy: -656.930 where: short stacking energy: -281.279 Base-Backbone interact. energy: -0.344 local terms energy: -307.043265 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -89.151 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -905.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.617210 (E_RNA) where: Base-Base interactions energy: -649.733 where: short stacking energy: -279.195 Base-Backbone interact. energy: 2.069 local terms energy: -266.953837 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -870.724536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.724536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.534311 (E_RNA) where: Base-Base interactions energy: -623.834 where: short stacking energy: -258.447 Base-Backbone interact. energy: 0.363 local terms energy: -253.062487 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -851.500775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.500775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.102954 (E_RNA) where: Base-Base interactions energy: -596.121 where: short stacking energy: -249.496 Base-Backbone interact. energy: 3.178 local terms energy: -263.160629 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1119.292960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.292960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.004805 (E_RNA) where: Base-Base interactions energy: -791.670 where: short stacking energy: -324.035 Base-Backbone interact. energy: -1.698 local terms energy: -328.637004 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1113.330463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.330463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.860610 (E_RNA) where: Base-Base interactions energy: -774.284 where: short stacking energy: -331.487 Base-Backbone interact. energy: -0.462 local terms energy: -342.114586 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -75.762 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -103.452 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1081.286504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.286504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.854558 (E_RNA) where: Base-Base interactions energy: -759.273 where: short stacking energy: -323.901 Base-Backbone interact. energy: 1.551 local terms energy: -326.131734 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -97.837 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1056.078618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.078618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.903462 (E_RNA) where: Base-Base interactions energy: -710.133 where: short stacking energy: -296.047 Base-Backbone interact. energy: -0.896 local terms energy: -345.874143 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -69.590 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -94.604 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1031.906821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.906821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.321107 (E_RNA) where: Base-Base interactions energy: -716.826 where: short stacking energy: -300.694 Base-Backbone interact. energy: -1.479 local terms energy: -314.016479 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -933.016974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.016974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.278124 (E_RNA) where: Base-Base interactions energy: -664.747 where: short stacking energy: -286.745 Base-Backbone interact. energy: -0.296 local terms energy: -273.235308 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -76.686 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -943.361261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.361261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.819818 (E_RNA) where: Base-Base interactions energy: -674.123 where: short stacking energy: -279.504 Base-Backbone interact. energy: 0.246 local terms energy: -270.943002 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -891.668184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.668184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.954438 (E_RNA) where: Base-Base interactions energy: -625.614 where: short stacking energy: -268.576 Base-Backbone interact. energy: 0.136 local terms energy: -274.476797 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -865.567627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.567627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.664516 (E_RNA) where: Base-Base interactions energy: -602.958 where: short stacking energy: -246.313 Base-Backbone interact. energy: -0.574 local terms energy: -269.133056 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -834.623277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.623277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.161959 (E_RNA) where: Base-Base interactions energy: -603.482 where: short stacking energy: -254.282 Base-Backbone interact. energy: -1.927 local terms energy: -232.753009 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1116.293528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.293528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.427380 (E_RNA) where: Base-Base interactions energy: -776.318 where: short stacking energy: -323.867 Base-Backbone interact. energy: -0.056 local terms energy: -342.054184 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -97.749 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1129.360784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.360784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.939203 (E_RNA) where: Base-Base interactions energy: -786.717 where: short stacking energy: -342.492 Base-Backbone interact. energy: -2.906 local terms energy: -341.316246 where: bonds (distance) C4'-P energy: -63.812 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -102.232 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1100.428868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.428868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.304015 (E_RNA) where: Base-Base interactions energy: -767.252 where: short stacking energy: -319.308 Base-Backbone interact. energy: -0.545 local terms energy: -336.507395 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -102.859 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1039.036508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.036508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.166245 (E_RNA) where: Base-Base interactions energy: -727.911 where: short stacking energy: -303.633 Base-Backbone interact. energy: -0.927 local terms energy: -311.327950 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1016.487678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.487678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.604226 (E_RNA) where: Base-Base interactions energy: -713.221 where: short stacking energy: -298.252 Base-Backbone interact. energy: -3.110 local terms energy: -303.273419 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: 3.117 (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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1014.592780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.592780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.290775 (E_RNA) where: Base-Base interactions energy: -709.009 where: short stacking energy: -298.906 Base-Backbone interact. energy: -1.155 local terms energy: -305.126801 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -935.891850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.891850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.852776 (E_RNA) where: Base-Base interactions energy: -650.080 where: short stacking energy: -276.410 Base-Backbone interact. energy: -1.255 local terms energy: -289.518084 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 4.961 (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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -897.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.525021 (E_RNA) where: Base-Base interactions energy: -623.644 where: short stacking energy: -263.858 Base-Backbone interact. energy: -0.619 local terms energy: -276.262642 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: 3.013 (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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -845.217973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.217973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.174899 (E_RNA) where: Base-Base interactions energy: -597.028 where: short stacking energy: -251.278 Base-Backbone interact. energy: -0.337 local terms energy: -255.810232 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -77.209 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -821.930819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.930819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.266220 (E_RNA) where: Base-Base interactions energy: -591.422 where: short stacking energy: -229.151 Base-Backbone interact. energy: 1.079 local terms energy: -237.923575 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 6.335 (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: 166 Temperature: 0.900000 Total energy: -1122.741460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.829127 (E_RNA) where: Base-Base interactions energy: -776.772 where: short stacking energy: -330.521 Base-Backbone interact. energy: -1.970 local terms energy: -346.087355 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -100.521 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1130.975512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.975512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.641073 (E_RNA) where: Base-Base interactions energy: -792.875 where: short stacking energy: -330.042 Base-Backbone interact. energy: -1.083 local terms energy: -340.683288 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -98.495 Dist. restrs. and SS energy: 3.666 (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: 166 Temperature: 1.000000 Total energy: -1099.598856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.598856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.350230 (E_RNA) where: Base-Base interactions energy: -769.334 where: short stacking energy: -347.313 Base-Backbone interact. energy: -0.869 local terms energy: -333.146781 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -103.332 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1064.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.848053 (E_RNA) where: Base-Base interactions energy: -741.451 where: short stacking energy: -307.768 Base-Backbone interact. energy: -1.308 local terms energy: -323.089038 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -89.406 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1025.930428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.930428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.788924 (E_RNA) where: Base-Base interactions energy: -726.938 where: short stacking energy: -300.346 Base-Backbone interact. energy: -0.465 local terms energy: -299.385946 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1012.939304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.939304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.285997 (E_RNA) where: Base-Base interactions energy: -701.997 where: short stacking energy: -293.568 Base-Backbone interact. energy: 1.160 local terms energy: -313.449266 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -88.212 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -917.220980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.220980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.742216 (E_RNA) where: Base-Base interactions energy: -650.550 where: short stacking energy: -262.098 Base-Backbone interact. energy: 2.592 local terms energy: -277.784321 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -900.221174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.221174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.576565 (E_RNA) where: Base-Base interactions energy: -624.795 where: short stacking energy: -255.759 Base-Backbone interact. energy: 1.327 local terms energy: -282.108179 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -75.231 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -835.978715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.978715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.225097 (E_RNA) where: Base-Base interactions energy: -571.394 where: short stacking energy: -244.823 Base-Backbone interact. energy: 0.076 local terms energy: -276.906883 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -74.275 Dist. restrs. and SS energy: 12.246 (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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -771.867801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.867801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.926583 (E_RNA) where: Base-Base interactions energy: -551.652 where: short stacking energy: -208.635 Base-Backbone interact. energy: 1.000 local terms energy: -235.274503 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1103.407027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.407027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.491446 (E_RNA) where: Base-Base interactions energy: -758.246 where: short stacking energy: -315.280 Base-Backbone interact. energy: -0.689 local terms energy: -345.556901 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -97.644 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1114.845930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.845930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.661963 (E_RNA) where: Base-Base interactions energy: -790.028 where: short stacking energy: -334.744 Base-Backbone interact. energy: 0.191 local terms energy: -327.825150 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -95.953 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1087.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.366798 (E_RNA) where: Base-Base interactions energy: -757.476 where: short stacking energy: -332.952 Base-Backbone interact. energy: 0.462 local terms energy: -334.352402 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -93.890 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1032.609054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.609054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.840061 (E_RNA) where: Base-Base interactions energy: -716.218 where: short stacking energy: -293.676 Base-Backbone interact. energy: -2.198 local terms energy: -315.424170 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -90.882 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1034.603880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.733614 (E_RNA) where: Base-Base interactions energy: -724.648 where: short stacking energy: -321.143 Base-Backbone interact. energy: -0.748 local terms energy: -311.337233 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -93.057 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -965.089940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.089940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.378147 (E_RNA) where: Base-Base interactions energy: -674.542 where: short stacking energy: -280.871 Base-Backbone interact. energy: -1.210 local terms energy: -291.626077 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1000.492443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.492443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.213124 (E_RNA) where: Base-Base interactions energy: -721.800 where: short stacking energy: -310.611 Base-Backbone interact. energy: -1.305 local terms energy: -278.108252 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -90.643 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -874.451194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.451194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.407889 (E_RNA) where: Base-Base interactions energy: -616.091 where: short stacking energy: -270.188 Base-Backbone interact. energy: -1.115 local terms energy: -264.201585 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -825.693925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.693925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.574927 (E_RNA) where: Base-Base interactions energy: -583.451 where: short stacking energy: -249.118 Base-Backbone interact. energy: -1.482 local terms energy: -251.642038 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -62.048 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -792.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.099702 (E_RNA) where: Base-Base interactions energy: -566.000 where: short stacking energy: -233.893 Base-Backbone interact. energy: 2.819 local terms energy: -238.918628 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -58.850 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1115.154089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.154089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.097271 (E_RNA) where: Base-Base interactions energy: -782.628 where: short stacking energy: -335.552 Base-Backbone interact. energy: -1.671 local terms energy: -333.798321 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -98.267 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1093.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.770587 (E_RNA) where: Base-Base interactions energy: -771.642 where: short stacking energy: -328.151 Base-Backbone interact. energy: -1.300 local terms energy: -321.828753 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -91.202 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1049.977353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.977353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.177804 (E_RNA) where: Base-Base interactions energy: -746.606 where: short stacking energy: -306.179 Base-Backbone interact. energy: -1.123 local terms energy: -303.448534 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1068.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.324879 (E_RNA) where: Base-Base interactions energy: -744.688 where: short stacking energy: -309.966 Base-Backbone interact. energy: -0.576 local terms energy: -327.060480 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -95.295 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1019.316457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.316457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.739468 (E_RNA) where: Base-Base interactions energy: -706.419 where: short stacking energy: -298.235 Base-Backbone interact. energy: -0.468 local terms energy: -315.852296 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -90.263 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -953.047557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.047557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.342590 (E_RNA) where: Base-Base interactions energy: -662.033 where: short stacking energy: -280.994 Base-Backbone interact. energy: -1.905 local terms energy: -292.405224 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -992.030041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.030041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.854926 (E_RNA) where: Base-Base interactions energy: -708.064 where: short stacking energy: -294.919 Base-Backbone interact. energy: -0.846 local terms energy: -284.945058 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -91.119 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -884.096055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.096055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.938859 (E_RNA) where: Base-Base interactions energy: -619.549 where: short stacking energy: -260.368 Base-Backbone interact. energy: -1.815 local terms energy: -271.574938 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -832.979413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.979413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.977521 (E_RNA) where: Base-Base interactions energy: -595.590 where: short stacking energy: -237.676 Base-Backbone interact. energy: 3.836 local terms energy: -250.223444 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -53.912 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -811.853502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.636113 (E_RNA) where: Base-Base interactions energy: -573.257 where: short stacking energy: -230.798 Base-Backbone interact. energy: -1.787 local terms energy: -243.592363 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 6.783 (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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1109.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.455912 (E_RNA) where: Base-Base interactions energy: -772.124 where: short stacking energy: -330.176 Base-Backbone interact. energy: -0.348 local terms energy: -339.984056 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -72.949 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1090.819174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.819174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.079251 (E_RNA) where: Base-Base interactions energy: -766.517 where: short stacking energy: -313.674 Base-Backbone interact. energy: -0.833 local terms energy: -323.729176 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -85.003 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1057.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.625569 (E_RNA) where: Base-Base interactions energy: -740.537 where: short stacking energy: -320.894 Base-Backbone interact. energy: -1.192 local terms energy: -317.896675 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -102.827 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1075.979994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.979994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.626919 (E_RNA) where: Base-Base interactions energy: -755.341 where: short stacking energy: -324.340 Base-Backbone interact. energy: -0.944 local terms energy: -323.342332 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -99.928 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1012.752458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.752458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.135797 (E_RNA) where: Base-Base interactions energy: -710.607 where: short stacking energy: -310.890 Base-Backbone interact. energy: -0.458 local terms energy: -306.071298 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -90.882 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1020.476130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.476130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.375551 (E_RNA) where: Base-Base interactions energy: -725.130 where: short stacking energy: -304.333 Base-Backbone interact. energy: 0.217 local terms energy: -297.462481 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -944.533391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.533391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.721170 (E_RNA) where: Base-Base interactions energy: -660.189 where: short stacking energy: -280.811 Base-Backbone interact. energy: -0.996 local terms energy: -290.536402 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 7.188 (S_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: 169 Temperature: 1.250000 Total energy: -886.637250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.637250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.615668 (E_RNA) where: Base-Base interactions energy: -617.276 where: short stacking energy: -257.397 Base-Backbone interact. energy: -0.878 local terms energy: -275.462270 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -811.202366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.202366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.879964 (E_RNA) where: Base-Base interactions energy: -581.677 where: short stacking energy: -229.030 Base-Backbone interact. energy: -0.720 local terms energy: -239.483269 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -64.568 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -818.615818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.615818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.595224 (E_RNA) where: Base-Base interactions energy: -582.045 where: short stacking energy: -248.566 Base-Backbone interact. energy: -1.639 local terms energy: -246.911518 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -68.783 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1153.404948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.404948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.914470 (E_RNA) where: Base-Base interactions energy: -809.941 where: short stacking energy: -338.551 Base-Backbone interact. energy: 1.675 local terms energy: -347.648353 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -95.756 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1111.812529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.812529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.130624 (E_RNA) where: Base-Base interactions energy: -778.580 where: short stacking energy: -335.041 Base-Backbone interact. energy: 0.664 local terms energy: -337.214791 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -101.185 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1077.443228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.443228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.428458 (E_RNA) where: Base-Base interactions energy: -749.304 where: short stacking energy: -317.601 Base-Backbone interact. energy: -1.147 local terms energy: -329.977427 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -96.164 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. 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: -1071.902486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.902486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.373695 (E_RNA) where: Base-Base interactions energy: -750.477 where: short stacking energy: -317.397 Base-Backbone interact. energy: -0.622 local terms energy: -324.274967 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -89.800 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1035.575027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.575027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.730730 (E_RNA) where: Base-Base interactions energy: -720.273 where: short stacking energy: -297.156 Base-Backbone interact. energy: -0.446 local terms energy: -316.011484 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -89.958 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -994.316498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.316498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.943013 (E_RNA) where: Base-Base interactions energy: -699.911 where: short stacking energy: -303.279 Base-Backbone interact. energy: 0.852 local terms energy: -299.883639 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -91.902 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -908.980900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.980900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.176528 (E_RNA) where: Base-Base interactions energy: -638.509 where: short stacking energy: -277.140 Base-Backbone interact. energy: -0.566 local terms energy: -276.102212 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -80.525 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -890.622684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.622684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.307419 (E_RNA) where: Base-Base interactions energy: -627.024 where: short stacking energy: -259.444 Base-Backbone interact. energy: -0.559 local terms energy: -274.724705 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -888.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.608384 (E_RNA) where: Base-Base interactions energy: -624.207 where: short stacking energy: -268.571 Base-Backbone interact. energy: -1.200 local terms energy: -272.201491 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -807.299818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.299818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.062623 (E_RNA) where: Base-Base interactions energy: -567.124 where: short stacking energy: -233.989 Base-Backbone interact. energy: -1.377 local terms energy: -246.561635 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1109.959159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.959159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.767030 (E_RNA) where: Base-Base interactions energy: -761.356 where: short stacking energy: -311.442 Base-Backbone interact. energy: -1.862 local terms energy: -348.549097 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1122.888639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.888639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.541219 (E_RNA) where: Base-Base interactions energy: -776.239 where: short stacking energy: -313.003 Base-Backbone interact. energy: -0.530 local terms energy: -348.773013 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -101.334 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1093.960111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.960111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.135876 (E_RNA) where: Base-Base interactions energy: -760.718 where: short stacking energy: -329.704 Base-Backbone interact. energy: -1.343 local terms energy: -333.075064 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -98.729 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1065.395675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.395675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.770131 (E_RNA) where: Base-Base interactions energy: -730.843 where: short stacking energy: -318.459 Base-Backbone interact. energy: -0.145 local terms energy: -337.782536 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1022.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.676716 (E_RNA) where: Base-Base interactions energy: -726.763 where: short stacking energy: -310.763 Base-Backbone interact. energy: 0.852 local terms energy: -297.765491 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -88.623 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -990.702501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.702501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.984914 (E_RNA) where: Base-Base interactions energy: -691.456 where: short stacking energy: -287.968 Base-Backbone interact. energy: 6.038 local terms energy: -314.567211 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: 9.282 (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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -915.816594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.816594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.354161 (E_RNA) where: Base-Base interactions energy: -637.715 where: short stacking energy: -259.995 Base-Backbone interact. energy: -0.682 local terms energy: -284.957475 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: 7.538 (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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -883.243073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.243073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.049578 (E_RNA) where: Base-Base interactions energy: -621.942 where: short stacking energy: -255.455 Base-Backbone interact. energy: -1.368 local terms energy: -270.739149 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 10.807 (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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -881.776729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.776729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.744726 (E_RNA) where: Base-Base interactions energy: -602.183 where: short stacking energy: -264.142 Base-Backbone interact. energy: 0.180 local terms energy: -289.741308 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -74.714 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -835.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.973979 (E_RNA) where: Base-Base interactions energy: -592.771 where: short stacking energy: -254.753 Base-Backbone interact. energy: 7.413 local terms energy: -256.616829 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1120.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.274094 (E_RNA) where: Base-Base interactions energy: -783.652 where: short stacking energy: -331.071 Base-Backbone interact. energy: -0.833 local terms energy: -338.788804 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -99.354 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1099.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.499930 (E_RNA) where: Base-Base interactions energy: -769.875 where: short stacking energy: -327.192 Base-Backbone interact. energy: -0.101 local terms energy: -332.523527 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -98.150 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1083.563274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.563274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.186786 (E_RNA) where: Base-Base interactions energy: -755.978 where: short stacking energy: -308.406 Base-Backbone interact. energy: -0.804 local terms energy: -328.404421 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -94.477 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1065.017799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.617630 (E_RNA) where: Base-Base interactions energy: -750.263 where: short stacking energy: -322.543 Base-Backbone interact. energy: -1.027 local terms energy: -317.327256 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -99.763 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1033.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.919841 (E_RNA) where: Base-Base interactions energy: -730.125 where: short stacking energy: -300.940 Base-Backbone interact. energy: -1.094 local terms energy: -304.701445 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -85.747 Dist. restrs. and SS energy: 2.401 (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: 172 Temperature: 1.150000 Total energy: -1008.837350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.837350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.828397 (E_RNA) where: Base-Base interactions energy: -714.659 where: short stacking energy: -291.343 Base-Backbone interact. energy: -0.015 local terms energy: -296.154432 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -93.568 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -946.956392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.956392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.598660 (E_RNA) where: Base-Base interactions energy: -675.120 where: short stacking energy: -279.173 Base-Backbone interact. energy: -0.343 local terms energy: -276.135747 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -89.005 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -853.350889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.350889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.848459 (E_RNA) where: Base-Base interactions energy: -593.941 where: short stacking energy: -236.867 Base-Backbone interact. energy: -1.640 local terms energy: -268.267217 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -854.151468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.151468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.919218 (E_RNA) where: Base-Base interactions energy: -610.848 where: short stacking energy: -249.349 Base-Backbone interact. energy: -1.261 local terms energy: -251.809375 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -74.426 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -855.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.681148 (E_RNA) where: Base-Base interactions energy: -615.240 where: short stacking energy: -262.837 Base-Backbone interact. energy: -1.976 local terms energy: -242.464481 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1105.274312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.274312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.000764 (E_RNA) where: Base-Base interactions energy: -782.213 where: short stacking energy: -328.711 Base-Backbone interact. energy: 2.831 local terms energy: -328.618976 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -97.017 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1105.818693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.818693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.283058 (E_RNA) where: Base-Base interactions energy: -777.700 where: short stacking energy: -334.859 Base-Backbone interact. energy: -1.543 local terms energy: -329.040073 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -95.798 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1094.527723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.641640 (E_RNA) where: Base-Base interactions energy: -760.794 where: short stacking energy: -310.651 Base-Backbone interact. energy: -1.104 local terms energy: -334.743767 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -96.581 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1062.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.214644 (E_RNA) where: Base-Base interactions energy: -742.091 where: short stacking energy: -314.275 Base-Backbone interact. energy: -1.077 local terms energy: -322.046652 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -94.197 Dist. restrs. and SS energy: 2.891 (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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1027.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.961335 (E_RNA) where: Base-Base interactions energy: -727.215 where: short stacking energy: -296.415 Base-Backbone interact. energy: -0.709 local terms energy: -304.037669 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -86.918 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1010.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.873453 (E_RNA) where: Base-Base interactions energy: -713.988 where: short stacking energy: -292.911 Base-Backbone interact. energy: 0.361 local terms energy: -298.246080 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -83.815 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -965.765397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.765397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.512515 (E_RNA) where: Base-Base interactions energy: -682.393 where: short stacking energy: -279.932 Base-Backbone interact. energy: -0.991 local terms energy: -287.128499 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -81.528 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -899.331113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.331113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.050163 (E_RNA) where: Base-Base interactions energy: -628.710 where: short stacking energy: -266.872 Base-Backbone interact. energy: -3.332 local terms energy: -272.008296 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 4.719 (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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -837.883895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.883895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.190661 (E_RNA) where: Base-Base interactions energy: -567.751 where: short stacking energy: -221.925 Base-Backbone interact. energy: -2.240 local terms energy: -277.199490 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 9.307 (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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -849.660403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.735658 (E_RNA) where: Base-Base interactions energy: -589.942 where: short stacking energy: -243.927 Base-Backbone interact. energy: 2.431 local terms energy: -267.224072 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1128.760737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.760737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.990670 (E_RNA) where: Base-Base interactions energy: -781.075 where: short stacking energy: -326.099 Base-Backbone interact. energy: -1.766 local terms energy: -349.149942 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -99.527 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1097.720509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.720509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.889699 (E_RNA) where: Base-Base interactions energy: -769.870 where: short stacking energy: -314.992 Base-Backbone interact. energy: -0.191 local terms energy: -330.829021 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -97.591 Dist. restrs. and SS energy: 3.169 (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: 174 Temperature: 1.000000 Total energy: -1107.331669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.331669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.441456 (E_RNA) where: Base-Base interactions energy: -788.913 where: short stacking energy: -334.692 Base-Backbone interact. energy: 0.389 local terms energy: -321.917496 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -100.579 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1038.209210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.209210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.476147 (E_RNA) where: Base-Base interactions energy: -721.177 where: short stacking energy: -294.039 Base-Backbone interact. energy: -0.793 local terms energy: -319.506930 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -96.029 Dist. restrs. and SS energy: 3.267 (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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1020.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.597662 (E_RNA) where: Base-Base interactions energy: -712.706 where: short stacking energy: -303.452 Base-Backbone interact. energy: -0.239 local terms energy: -308.652919 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -91.336 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1007.745639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.745639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.122147 (E_RNA) where: Base-Base interactions energy: -706.153 where: short stacking energy: -278.280 Base-Backbone interact. energy: 0.755 local terms energy: -304.724066 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -951.798511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.798511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.222331 (E_RNA) where: Base-Base interactions energy: -688.441 where: short stacking energy: -269.610 Base-Backbone interact. energy: -0.898 local terms energy: -265.883789 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -885.278072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.278072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.331002 (E_RNA) where: Base-Base interactions energy: -624.215 where: short stacking energy: -255.446 Base-Backbone interact. energy: -1.661 local terms energy: -267.455056 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -859.481169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.481169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.181495 (E_RNA) where: Base-Base interactions energy: -592.521 where: short stacking energy: -245.021 Base-Backbone interact. energy: -0.644 local terms energy: -271.016627 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -818.652886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.652886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.830081 (E_RNA) where: Base-Base interactions energy: -574.505 where: short stacking energy: -234.934 Base-Backbone interact. energy: -1.242 local terms energy: -252.083635 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -63.750 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1143.208638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.208638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.335588 (E_RNA) where: Base-Base interactions energy: -792.383 where: short stacking energy: -325.456 Base-Backbone interact. energy: -1.194 local terms energy: -352.758913 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -105.308 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1098.921886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.921886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.011731 (E_RNA) where: Base-Base interactions energy: -766.134 where: short stacking energy: -315.443 Base-Backbone interact. energy: -1.077 local terms energy: -333.801333 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: 2.090 (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: 175 Temperature: 1.000000 Total energy: -1091.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.148194 (E_RNA) where: Base-Base interactions energy: -773.514 where: short stacking energy: -326.185 Base-Backbone interact. energy: -0.540 local terms energy: -320.094133 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -95.541 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1077.540527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.540527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.360646 (E_RNA) where: Base-Base interactions energy: -757.789 where: short stacking energy: -320.905 Base-Backbone interact. energy: -0.508 local terms energy: -321.062866 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -94.438 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1025.155488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.155488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.770627 (E_RNA) where: Base-Base interactions energy: -725.215 where: short stacking energy: -298.809 Base-Backbone interact. energy: -0.268 local terms energy: -302.287986 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -995.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.658127 (E_RNA) where: Base-Base interactions energy: -675.610 where: short stacking energy: -293.987 Base-Backbone interact. energy: -3.002 local terms energy: -318.045758 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -88.254 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -936.136064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.136064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.069941 (E_RNA) where: Base-Base interactions energy: -654.325 where: short stacking energy: -283.038 Base-Backbone interact. energy: -0.478 local terms energy: -285.267558 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -81.425 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -902.859059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.859059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.548661 (E_RNA) where: Base-Base interactions energy: -630.926 where: short stacking energy: -258.521 Base-Backbone interact. energy: -1.271 local terms energy: -275.352177 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -85.080 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -864.285947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.285947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.204457 (E_RNA) where: Base-Base interactions energy: -591.935 where: short stacking energy: -232.018 Base-Backbone interact. energy: -2.151 local terms energy: -279.119250 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -74.894 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -826.644119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.644119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.399707 (E_RNA) where: Base-Base interactions energy: -584.073 where: short stacking energy: -240.674 Base-Backbone interact. energy: -0.961 local terms energy: -252.365738 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1125.474721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.474721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.826624 (E_RNA) where: Base-Base interactions energy: -800.782 where: short stacking energy: -331.043 Base-Backbone interact. energy: -0.804 local terms energy: -326.241160 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -91.988 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1112.294393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.294393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.537857 (E_RNA) where: Base-Base interactions energy: -767.410 where: short stacking energy: -334.900 Base-Backbone interact. energy: -1.014 local terms energy: -347.114027 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1089.909675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.909675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.825177 (E_RNA) where: Base-Base interactions energy: -763.395 where: short stacking energy: -323.535 Base-Backbone interact. energy: 0.617 local terms energy: -329.047619 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1061.203807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.203807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.018123 (E_RNA) where: Base-Base interactions energy: -752.601 where: short stacking energy: -305.107 Base-Backbone interact. energy: -2.277 local terms energy: -309.140907 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1039.229809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.229809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.843203 (E_RNA) where: Base-Base interactions energy: -736.618 where: short stacking energy: -303.177 Base-Backbone interact. energy: -0.329 local terms energy: -305.895748 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -88.106 Dist. restrs. and SS energy: 3.613 (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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1010.413693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.413693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.497316 (E_RNA) where: Base-Base interactions energy: -691.138 where: short stacking energy: -287.838 Base-Backbone interact. energy: 0.150 local terms energy: -320.508720 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -71.988 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -922.320748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.597492 (E_RNA) where: Base-Base interactions energy: -646.925 where: short stacking energy: -272.979 Base-Backbone interact. energy: -0.505 local terms energy: -278.167357 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -885.548438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.548438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.508222 (E_RNA) where: Base-Base interactions energy: -624.612 where: short stacking energy: -260.804 Base-Backbone interact. energy: -0.900 local terms energy: -266.996496 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -897.223267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.223267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.640824 (E_RNA) where: Base-Base interactions energy: -629.451 where: short stacking energy: -261.948 Base-Backbone interact. energy: -1.363 local terms energy: -275.826751 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -819.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.830780 (E_RNA) where: Base-Base interactions energy: -560.556 where: short stacking energy: -237.438 Base-Backbone interact. energy: -0.763 local terms energy: -272.511460 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1120.640553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.640553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.140372 (E_RNA) where: Base-Base interactions energy: -778.156 where: short stacking energy: -321.308 Base-Backbone interact. energy: -1.106 local terms energy: -343.878023 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -95.932 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1080.319620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.319620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.345118 (E_RNA) where: Base-Base interactions energy: -775.971 where: short stacking energy: -316.243 Base-Backbone interact. energy: -0.725 local terms energy: -306.649362 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1085.869924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.869924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.708801 (E_RNA) where: Base-Base interactions energy: -762.666 where: short stacking energy: -330.963 Base-Backbone interact. energy: 0.644 local terms energy: -324.686553 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -98.710 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1053.935114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.935114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.429368 (E_RNA) where: Base-Base interactions energy: -742.272 where: short stacking energy: -319.367 Base-Backbone interact. energy: -1.518 local terms energy: -312.639902 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -91.843 Dist. restrs. and SS energy: 2.494 (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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1039.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.663313 (E_RNA) where: Base-Base interactions energy: -721.963 where: short stacking energy: -300.710 Base-Backbone interact. energy: -0.998 local terms energy: -319.702568 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -95.865 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -988.386282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.386282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.142402 (E_RNA) where: Base-Base interactions energy: -697.412 where: short stacking energy: -296.352 Base-Backbone interact. energy: -2.778 local terms energy: -288.952540 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -87.633 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -950.650900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.650900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.385038 (E_RNA) where: Base-Base interactions energy: -680.772 where: short stacking energy: -300.945 Base-Backbone interact. energy: -0.621 local terms energy: -273.992924 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -87.108 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -881.091914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.091914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.309664 (E_RNA) where: Base-Base interactions energy: -624.389 where: short stacking energy: -245.086 Base-Backbone interact. energy: 3.658 local terms energy: -266.579103 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -866.389101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.389101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.611948 (E_RNA) where: Base-Base interactions energy: -593.749 where: short stacking energy: -262.386 Base-Backbone interact. energy: 0.073 local terms energy: -281.936117 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -73.377 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -843.072761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.072761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.579016 (E_RNA) where: Base-Base interactions energy: -589.300 where: short stacking energy: -247.914 Base-Backbone interact. energy: 0.640 local terms energy: -259.919656 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 5.506 (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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1119.933213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.933213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.355647 (E_RNA) where: Base-Base interactions energy: -775.195 where: short stacking energy: -321.802 Base-Backbone interact. energy: -1.528 local terms energy: -345.633111 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1107.177526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.177526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.503220 (E_RNA) where: Base-Base interactions energy: -773.382 where: short stacking energy: -312.549 Base-Backbone interact. energy: -1.469 local terms energy: -335.651964 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -94.673 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1069.130568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.130568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.692705 (E_RNA) where: Base-Base interactions energy: -728.524 where: short stacking energy: -314.855 Base-Backbone interact. energy: -0.664 local terms energy: -340.504186 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -101.814 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1056.244507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.244507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.282822 (E_RNA) where: Base-Base interactions energy: -734.325 where: short stacking energy: -307.543 Base-Backbone interact. energy: -0.376 local terms energy: -324.582082 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -70.355 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -93.595 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1009.232630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.232630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.590410 (E_RNA) where: Base-Base interactions energy: -718.996 where: short stacking energy: -293.061 Base-Backbone interact. energy: -2.449 local terms energy: -289.145356 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1034.377934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.377934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.843033 (E_RNA) where: Base-Base interactions energy: -722.245 where: short stacking energy: -311.138 Base-Backbone interact. energy: -1.947 local terms energy: -311.651088 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -957.144497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.144497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.314820 (E_RNA) where: Base-Base interactions energy: -680.425 where: short stacking energy: -280.528 Base-Backbone interact. energy: -0.238 local terms energy: -278.651346 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -81.179 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -906.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.793686 (E_RNA) where: Base-Base interactions energy: -647.943 where: short stacking energy: -271.449 Base-Backbone interact. energy: 8.981 local terms energy: -275.831977 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -874.239458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.239458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.577640 (E_RNA) where: Base-Base interactions energy: -611.479 where: short stacking energy: -248.741 Base-Backbone interact. energy: -4.008 local terms energy: -267.090062 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 8.338 (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: 178 Temperature: 1.350000 Total energy: -850.634105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.634105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.278446 (E_RNA) where: Base-Base interactions energy: -578.395 where: short stacking energy: -240.708 Base-Backbone interact. energy: -0.404 local terms energy: -278.479660 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: 6.644 (S_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: 179 Temperature: 0.900000 Total energy: -1126.846881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.846881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.619878 (E_RNA) where: Base-Base interactions energy: -798.925 where: short stacking energy: -345.076 Base-Backbone interact. energy: -1.071 local terms energy: -328.624083 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -93.957 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1107.303572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.303572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.368395 (E_RNA) where: Base-Base interactions energy: -778.030 where: short stacking energy: -327.270 Base-Backbone interact. energy: -0.233 local terms energy: -332.105630 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -94.333 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1077.879867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.879867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.847820 (E_RNA) where: Base-Base interactions energy: -751.149 where: short stacking energy: -320.981 Base-Backbone interact. energy: -1.903 local terms energy: -325.795184 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -94.343 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1053.203956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.203956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.148110 (E_RNA) where: Base-Base interactions energy: -732.548 where: short stacking energy: -311.456 Base-Backbone interact. energy: 0.389 local terms energy: -321.989130 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -96.953 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -989.268775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.268775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.751521 (E_RNA) where: Base-Base interactions energy: -695.069 where: short stacking energy: -293.002 Base-Backbone interact. energy: 1.631 local terms energy: -297.313967 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -976.807404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.807404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.439338 (E_RNA) where: Base-Base interactions energy: -692.986 where: short stacking energy: -302.395 Base-Backbone interact. energy: 0.923 local terms energy: -287.376214 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -998.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.680210 (E_RNA) where: Base-Base interactions energy: -702.809 where: short stacking energy: -295.828 Base-Backbone interact. energy: -0.797 local terms energy: -297.074346 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -97.181 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -882.941169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.941169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.499018 (E_RNA) where: Base-Base interactions energy: -619.880 where: short stacking energy: -269.373 Base-Backbone interact. energy: 8.712 local terms energy: -281.330434 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -895.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.455227 (E_RNA) where: Base-Base interactions energy: -640.238 where: short stacking energy: -261.783 Base-Backbone interact. energy: -0.316 local terms energy: -263.901686 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -73.338 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -873.136604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.136604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.850424 (E_RNA) where: Base-Base interactions energy: -607.501 where: short stacking energy: -261.534 Base-Backbone interact. energy: -2.364 local terms energy: -272.985488 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -78.266 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1106.528742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.528742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.185892 (E_RNA) where: Base-Base interactions energy: -774.835 where: short stacking energy: -323.217 Base-Backbone interact. energy: -1.267 local terms energy: -332.083486 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -96.322 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1101.218351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.218351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.325372 (E_RNA) where: Base-Base interactions energy: -773.516 where: short stacking energy: -317.888 Base-Backbone interact. energy: -0.358 local terms energy: -329.451367 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -95.691 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1070.588131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.588131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.373411 (E_RNA) where: Base-Base interactions energy: -753.874 where: short stacking energy: -327.855 Base-Backbone interact. energy: -1.550 local terms energy: -316.949025 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -95.547 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1059.536814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.536814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.115991 (E_RNA) where: Base-Base interactions energy: -743.159 where: short stacking energy: -327.986 Base-Backbone interact. energy: -0.353 local terms energy: -318.604789 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -97.286 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -997.479425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.479425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.462948 (E_RNA) where: Base-Base interactions energy: -685.756 where: short stacking energy: -276.069 Base-Backbone interact. energy: 0.119 local terms energy: -314.825697 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -84.225 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -987.705532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.705532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.632775 (E_RNA) where: Base-Base interactions energy: -711.373 where: short stacking energy: -300.044 Base-Backbone interact. energy: 0.790 local terms energy: -280.049769 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -87.301 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1004.077112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.077112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.478630 (E_RNA) where: Base-Base interactions energy: -710.989 where: short stacking energy: -306.167 Base-Backbone interact. energy: -0.450 local terms energy: -296.040033 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -90.785 Dist. restrs. and SS energy: 3.402 (S_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: 180 Temperature: 1.250000 Total energy: -893.153025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.153025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.181511 (E_RNA) where: Base-Base interactions energy: -627.786 where: short stacking energy: -260.580 Base-Backbone interact. energy: -1.063 local terms energy: -271.332997 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -81.445 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -905.752533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.752533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.565385 (E_RNA) where: Base-Base interactions energy: -622.943 where: short stacking energy: -253.330 Base-Backbone interact. energy: -0.711 local terms energy: -284.911618 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -73.937 Dist. restrs. and SS energy: 2.813 (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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -863.329998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.329998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.902188 (E_RNA) where: Base-Base interactions energy: -604.174 where: short stacking energy: -245.258 Base-Backbone interact. energy: 1.576 local terms energy: -268.303761 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1132.516423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.516423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.107024 (E_RNA) where: Base-Base interactions energy: -786.753 where: short stacking energy: -328.212 Base-Backbone interact. energy: -1.677 local terms energy: -344.677508 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -97.420 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1125.063696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.063696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.463937 (E_RNA) where: Base-Base interactions energy: -788.453 where: short stacking energy: -327.712 Base-Backbone interact. energy: -1.807 local terms energy: -337.203774 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -68.910 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -99.606 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1075.682195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.682195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.395757 (E_RNA) where: Base-Base interactions energy: -759.154 where: short stacking energy: -310.598 Base-Backbone interact. energy: -0.569 local terms energy: -316.673539 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -88.073 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1064.698526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.698526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.757203 (E_RNA) where: Base-Base interactions energy: -756.060 where: short stacking energy: -303.343 Base-Backbone interact. energy: -0.419 local terms energy: -311.278139 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -992.521576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.521576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.679225 (E_RNA) where: Base-Base interactions energy: -700.869 where: short stacking energy: -297.498 Base-Backbone interact. energy: 2.167 local terms energy: -296.977386 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -88.268 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1005.081466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.081466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.932760 (E_RNA) where: Base-Base interactions energy: -687.976 where: short stacking energy: -305.684 Base-Backbone interact. energy: -1.209 local terms energy: -317.747475 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -87.893 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -975.752997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.752997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.617402 (E_RNA) where: Base-Base interactions energy: -693.543 where: short stacking energy: -276.695 Base-Backbone interact. energy: -2.849 local terms energy: -282.224980 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 2.864 (S_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: 181 Temperature: 1.250000 Total energy: -907.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.841575 (E_RNA) where: Base-Base interactions energy: -639.335 where: short stacking energy: -276.426 Base-Backbone interact. energy: -1.759 local terms energy: -272.747775 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -848.498125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.498125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.578732 (E_RNA) where: Base-Base interactions energy: -592.470 where: short stacking energy: -246.734 Base-Backbone interact. energy: -0.804 local terms energy: -262.304723 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -73.566 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -860.932758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.932758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.506813 (E_RNA) where: Base-Base interactions energy: -624.024 where: short stacking energy: -251.647 Base-Backbone interact. energy: 3.526 local terms energy: -252.008389 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1136.403567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.403567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.152590 (E_RNA) where: Base-Base interactions energy: -795.829 where: short stacking energy: -339.903 Base-Backbone interact. energy: -2.303 local terms energy: -339.020386 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -98.978 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1113.858741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.858741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.940699 (E_RNA) where: Base-Base interactions energy: -780.033 where: short stacking energy: -337.809 Base-Backbone interact. energy: -1.467 local terms energy: -335.441109 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -92.734 Dist. restrs. and SS energy: 3.082 (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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1094.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.792006 (E_RNA) where: Base-Base interactions energy: -778.389 where: short stacking energy: -328.276 Base-Backbone interact. energy: -0.276 local terms energy: -320.126689 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -98.727 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1049.319279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.319279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.747913 (E_RNA) where: Base-Base interactions energy: -731.994 where: short stacking energy: -298.920 Base-Backbone interact. energy: -0.372 local terms energy: -318.381700 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -88.771 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -996.047486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.047486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.269825 (E_RNA) where: Base-Base interactions energy: -696.223 where: short stacking energy: -299.591 Base-Backbone interact. energy: -1.079 local terms energy: -300.967293 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -993.732946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.732946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.930404 (E_RNA) where: Base-Base interactions energy: -698.520 where: short stacking energy: -297.916 Base-Backbone interact. energy: -1.522 local terms energy: -294.889019 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -970.411133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.411133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.575908 (E_RNA) where: Base-Base interactions energy: -694.394 where: short stacking energy: -276.576 Base-Backbone interact. energy: -0.793 local terms energy: -280.388976 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -82.457 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -923.336576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.336576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.112866 (E_RNA) where: Base-Base interactions energy: -652.984 where: short stacking energy: -279.232 Base-Backbone interact. energy: 1.878 local terms energy: -278.006598 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -879.704726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.704726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.308041 (E_RNA) where: Base-Base interactions energy: -635.630 where: short stacking energy: -262.851 Base-Backbone interact. energy: 0.205 local terms energy: -249.882905 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -798.264067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.264067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.033817 (E_RNA) where: Base-Base interactions energy: -555.101 where: short stacking energy: -235.156 Base-Backbone interact. energy: -1.703 local terms energy: -250.229472 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -69.368 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1124.793786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.793786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.185697 (E_RNA) where: Base-Base interactions energy: -780.622 where: short stacking energy: -329.919 Base-Backbone interact. energy: 1.182 local terms energy: -346.746215 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -97.898 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1106.820904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.820904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.470985 (E_RNA) where: Base-Base interactions energy: -780.713 where: short stacking energy: -329.231 Base-Backbone interact. energy: 0.287 local terms energy: -329.045127 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -99.469 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1101.512810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.512810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.431878 (E_RNA) where: Base-Base interactions energy: -788.331 where: short stacking energy: -331.542 Base-Backbone interact. energy: 0.401 local terms energy: -314.502295 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -96.022 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1047.369424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.369424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.852590 (E_RNA) where: Base-Base interactions energy: -720.786 where: short stacking energy: -304.333 Base-Backbone interact. energy: 0.169 local terms energy: -328.236082 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -93.934 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1013.785901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.785901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.380614 (E_RNA) where: Base-Base interactions energy: -699.643 where: short stacking energy: -299.620 Base-Backbone interact. energy: 0.364 local terms energy: -315.101542 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -92.872 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1001.390280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.390280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.675359 (E_RNA) where: Base-Base interactions energy: -704.847 where: short stacking energy: -295.751 Base-Backbone interact. energy: -1.296 local terms energy: -299.532105 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -85.072 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -955.055790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.055790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.955312 (E_RNA) where: Base-Base interactions energy: -670.775 where: short stacking energy: -273.583 Base-Backbone interact. energy: 1.385 local terms energy: -290.565705 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -87.315 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -899.459152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.459152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.857520 (E_RNA) where: Base-Base interactions energy: -636.840 where: short stacking energy: -264.071 Base-Backbone interact. energy: -3.257 local terms energy: -267.760923 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -71.789 Dist. restrs. and SS energy: 8.398 (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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -878.967403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.967403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.445546 (E_RNA) where: Base-Base interactions energy: -628.969 where: short stacking energy: -255.761 Base-Backbone interact. energy: -1.031 local terms energy: -253.445342 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -77.005 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -836.632984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.632984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.979025 (E_RNA) where: Base-Base interactions energy: -605.717 where: short stacking energy: -246.280 Base-Backbone interact. energy: -1.300 local terms energy: -238.961704 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 9.346 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1113.448951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.448951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.553659 (E_RNA) where: Base-Base interactions energy: -792.165 where: short stacking energy: -332.940 Base-Backbone interact. energy: -0.420 local terms energy: -322.968226 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -99.720 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1106.169799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.169799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.211279 (E_RNA) where: Base-Base interactions energy: -776.836 where: short stacking energy: -341.303 Base-Backbone interact. energy: -1.049 local terms energy: -331.325758 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -102.209 Dist. restrs. and SS energy: 3.041 (S_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: 184 Temperature: 1.000000 Total energy: -1085.951888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.951888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.086375 (E_RNA) where: Base-Base interactions energy: -771.957 where: short stacking energy: -318.870 Base-Backbone interact. energy: 0.170 local terms energy: -315.299895 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -72.984 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -93.775 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1045.350438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.979424 (E_RNA) where: Base-Base interactions energy: -740.722 where: short stacking energy: -311.779 Base-Backbone interact. energy: -1.629 local terms energy: -305.628443 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -91.887 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1023.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.614983 (E_RNA) where: Base-Base interactions energy: -704.514 where: short stacking energy: -291.518 Base-Backbone interact. energy: -0.814 local terms energy: -319.286822 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -90.070 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -987.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.960633 (E_RNA) where: Base-Base interactions energy: -701.541 where: short stacking energy: -293.534 Base-Backbone interact. energy: 4.010 local terms energy: -295.429901 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: 5.957 (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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -935.540462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.540462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.620825 (E_RNA) where: Base-Base interactions energy: -657.493 where: short stacking energy: -275.668 Base-Backbone interact. energy: 2.524 local terms energy: -282.652157 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 2.080 (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: 184 Temperature: 1.250000 Total energy: -898.486072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.486072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.003441 (E_RNA) where: Base-Base interactions energy: -625.966 where: short stacking energy: -276.856 Base-Backbone interact. energy: 2.589 local terms energy: -290.625947 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -87.222 Dist. restrs. and SS energy: 15.517 (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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -889.545187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.545187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.360553 (E_RNA) where: Base-Base interactions energy: -644.903 where: short stacking energy: -272.619 Base-Backbone interact. energy: 8.704 local terms energy: -261.162164 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -84.625 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -813.523427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.523427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.870408 (E_RNA) where: Base-Base interactions energy: -575.214 where: short stacking energy: -250.581 Base-Backbone interact. energy: 1.904 local terms energy: -253.560471 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 13.347 (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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1120.711495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.711495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.540193 (E_RNA) where: Base-Base interactions energy: -778.613 where: short stacking energy: -327.595 Base-Backbone interact. energy: 1.913 local terms energy: -346.839941 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -70.487 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -101.952 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1125.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.246931 (E_RNA) where: Base-Base interactions energy: -780.942 where: short stacking energy: -338.309 Base-Backbone interact. energy: -0.080 local terms energy: -347.224993 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -105.482 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1058.371790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.371790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.336528 (E_RNA) where: Base-Base interactions energy: -744.933 where: short stacking energy: -301.371 Base-Backbone interact. energy: -0.648 local terms energy: -314.755691 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. 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: -1056.676530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.676530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.056199 (E_RNA) where: Base-Base interactions energy: -732.758 where: short stacking energy: -324.802 Base-Backbone interact. energy: -1.467 local terms energy: -323.831750 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1016.477098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.751014 (E_RNA) where: Base-Base interactions energy: -726.787 where: short stacking energy: -291.905 Base-Backbone interact. energy: 2.254 local terms energy: -293.218586 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -80.233 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -986.330425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.330425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.064762 (E_RNA) where: Base-Base interactions energy: -681.518 where: short stacking energy: -288.395 Base-Backbone interact. energy: -2.961 local terms energy: -304.585971 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: 2.734 (S_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: -941.597845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.597845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.191031 (E_RNA) where: Base-Base interactions energy: -655.914 where: short stacking energy: -280.640 Base-Backbone interact. energy: 1.056 local terms energy: -288.333936 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -68.292 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -907.111253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.111253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.498338 (E_RNA) where: Base-Base interactions energy: -626.052 where: short stacking energy: -266.840 Base-Backbone interact. energy: -2.058 local terms energy: -289.389001 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -860.714290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.714290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.680777 (E_RNA) where: Base-Base interactions energy: -609.361 where: short stacking energy: -262.690 Base-Backbone interact. energy: 0.898 local terms energy: -259.217329 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -836.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.497898 (E_RNA) where: Base-Base interactions energy: -583.760 where: short stacking energy: -227.526 Base-Backbone interact. energy: -0.596 local terms energy: -264.142453 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1155.264507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.264507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.173723 (E_RNA) where: Base-Base interactions energy: -784.582 where: short stacking energy: -329.928 Base-Backbone interact. energy: -3.216 local terms energy: -369.375606 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -107.816 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1099.146798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.146798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.583531 (E_RNA) where: Base-Base interactions energy: -777.535 where: short stacking energy: -308.476 Base-Backbone interact. energy: -1.019 local terms energy: -322.029234 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -52.182 tors. eta vs tors. theta energy: -92.552 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1066.055789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.055789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.953482 (E_RNA) where: Base-Base interactions energy: -740.307 where: short stacking energy: -316.980 Base-Backbone interact. energy: -1.337 local terms energy: -326.309640 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -91.230 Dist. restrs. and SS energy: 1.898 (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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1056.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.185863 (E_RNA) where: Base-Base interactions energy: -732.354 where: short stacking energy: -313.257 Base-Backbone interact. energy: 0.894 local terms energy: -326.726040 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -999.398284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.398284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.853635 (E_RNA) where: Base-Base interactions energy: -696.970 where: short stacking energy: -280.931 Base-Backbone interact. energy: 0.119 local terms energy: -305.002477 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -85.422 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1005.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.634038 (E_RNA) where: Base-Base interactions energy: -702.743 where: short stacking energy: -299.082 Base-Backbone interact. energy: -0.016 local terms energy: -306.874355 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -89.153 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -918.070386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.070386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.205008 (E_RNA) where: Base-Base interactions energy: -650.308 where: short stacking energy: -276.029 Base-Backbone interact. energy: -0.423 local terms energy: -274.474385 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: 7.135 (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: 186 Temperature: 1.250000 Total energy: -910.357095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.357095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.733725 (E_RNA) where: Base-Base interactions energy: -658.176 where: short stacking energy: -256.260 Base-Backbone interact. energy: -0.467 local terms energy: -258.090484 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -77.765 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -867.047524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.047524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.963594 (E_RNA) where: Base-Base interactions energy: -604.014 where: short stacking energy: -249.250 Base-Backbone interact. energy: 1.432 local terms energy: -272.381403 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -766.955727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.955727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.079246 (E_RNA) where: Base-Base interactions energy: -542.338 where: short stacking energy: -225.355 Base-Backbone interact. energy: -0.344 local terms energy: -247.397730 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 23.124 (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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1144.100459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.100459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.061139 (E_RNA) where: Base-Base interactions energy: -808.580 where: short stacking energy: -353.160 Base-Backbone interact. energy: -0.280 local terms energy: -338.200943 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -72.030 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -103.041 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1093.836334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.836334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.968339 (E_RNA) where: Base-Base interactions energy: -770.503 where: short stacking energy: -338.902 Base-Backbone interact. energy: -1.696 local terms energy: -324.768502 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1079.667825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.667825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.356823 (E_RNA) where: Base-Base interactions energy: -767.368 where: short stacking energy: -312.458 Base-Backbone interact. energy: -0.228 local terms energy: -312.761321 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1049.723070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.723070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.480498 (E_RNA) where: Base-Base interactions energy: -737.736 where: short stacking energy: -309.967 Base-Backbone interact. energy: -0.013 local terms energy: -315.732173 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -91.313 Dist. restrs. and SS energy: 3.757 (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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1016.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.711511 (E_RNA) where: Base-Base interactions energy: -726.074 where: short stacking energy: -301.046 Base-Backbone interact. energy: -1.265 local terms energy: -292.372417 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -87.667 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -948.437177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.437177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.134268 (E_RNA) where: Base-Base interactions energy: -667.892 where: short stacking energy: -276.987 Base-Backbone interact. energy: -2.102 local terms energy: -290.139680 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: 11.697 (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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -968.908805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.908805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.399314 (E_RNA) where: Base-Base interactions energy: -694.273 where: short stacking energy: -291.792 Base-Backbone interact. energy: -0.134 local terms energy: -276.991941 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -80.186 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -910.926438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.926438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.245673 (E_RNA) where: Base-Base interactions energy: -653.450 where: short stacking energy: -270.436 Base-Backbone interact. energy: -0.350 local terms energy: -259.445894 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: 2.319 (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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -883.856705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.856705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.390598 (E_RNA) where: Base-Base interactions energy: -637.583 where: short stacking energy: -270.965 Base-Backbone interact. energy: -1.107 local terms energy: -253.700154 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: 8.534 (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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -834.892275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.892275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.428573 (E_RNA) where: Base-Base interactions energy: -598.047 where: short stacking energy: -255.796 Base-Backbone interact. energy: -2.272 local terms energy: -243.109669 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: 8.536 (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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1132.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.105303 (E_RNA) where: Base-Base interactions energy: -779.913 where: short stacking energy: -313.628 Base-Backbone interact. energy: -1.474 local terms energy: -353.718198 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -74.430 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -100.284 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1087.368928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.279370 (E_RNA) where: Base-Base interactions energy: -762.861 where: short stacking energy: -320.733 Base-Backbone interact. energy: -0.363 local terms energy: -327.054760 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -72.459 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: 2.910 (S_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: 188 Temperature: 1.000000 Total energy: -1071.310734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.310734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.957231 (E_RNA) where: Base-Base interactions energy: -772.789 where: short stacking energy: -321.774 Base-Backbone interact. energy: -1.755 local terms energy: -297.413587 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -90.337 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1047.660299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.660299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.771717 (E_RNA) where: Base-Base interactions energy: -731.941 where: short stacking energy: -309.607 Base-Backbone interact. energy: -0.440 local terms energy: -318.390754 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -91.894 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1002.601535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.199253 (E_RNA) where: Base-Base interactions energy: -696.229 where: short stacking energy: -285.432 Base-Backbone interact. energy: -2.614 local terms energy: -308.355457 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -938.661682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.661682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.818455 (E_RNA) where: Base-Base interactions energy: -663.301 where: short stacking energy: -283.007 Base-Backbone interact. energy: 1.386 local terms energy: -290.903561 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -974.865331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.865331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.987688 (E_RNA) where: Base-Base interactions energy: -680.537 where: short stacking energy: -290.116 Base-Backbone interact. energy: -1.036 local terms energy: -294.414455 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -886.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.188404 (E_RNA) where: Base-Base interactions energy: -625.632 where: short stacking energy: -261.990 Base-Backbone interact. energy: -1.321 local terms energy: -265.236259 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -879.798641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.798641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.775903 (E_RNA) where: Base-Base interactions energy: -632.356 where: short stacking energy: -256.817 Base-Backbone interact. energy: -0.644 local terms energy: -252.775750 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -76.419 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -851.735403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.735403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.602951 (E_RNA) where: Base-Base interactions energy: -599.099 where: short stacking energy: -237.856 Base-Backbone interact. energy: -1.031 local terms energy: -255.473008 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1139.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.797293 (E_RNA) where: Base-Base interactions energy: -806.999 where: short stacking energy: -338.029 Base-Backbone interact. energy: -1.673 local terms energy: -333.125623 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -102.794 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1093.465654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.465654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.056033 (E_RNA) where: Base-Base interactions energy: -769.329 where: short stacking energy: -325.308 Base-Backbone interact. energy: -0.675 local terms energy: -326.051918 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1074.965495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.965495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.257421 (E_RNA) where: Base-Base interactions energy: -740.462 where: short stacking energy: -315.945 Base-Backbone interact. energy: -1.270 local terms energy: -334.525299 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -91.814 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1060.895275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.895275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.941270 (E_RNA) where: Base-Base interactions energy: -753.160 where: short stacking energy: -312.839 Base-Backbone interact. energy: -0.714 local terms energy: -308.067013 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -999.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.991263 (E_RNA) where: Base-Base interactions energy: -700.478 where: short stacking energy: -299.020 Base-Backbone interact. energy: 4.209 local terms energy: -304.721656 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -90.863 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -997.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.031110 (E_RNA) where: Base-Base interactions energy: -705.229 where: short stacking energy: -290.198 Base-Backbone interact. energy: 0.724 local terms energy: -293.526483 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -898.544817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.544817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.978954 (E_RNA) where: Base-Base interactions energy: -632.034 where: short stacking energy: -274.709 Base-Backbone interact. energy: -1.870 local terms energy: -275.074288 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -83.936 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -911.190858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.190858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.868357 (E_RNA) where: Base-Base interactions energy: -654.836 where: short stacking energy: -270.349 Base-Backbone interact. energy: 4.083 local terms energy: -269.115487 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -891.523729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.523729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.007284 (E_RNA) where: Base-Base interactions energy: -630.461 where: short stacking energy: -254.120 Base-Backbone interact. energy: 1.423 local terms energy: -265.969466 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -71.606 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -843.775411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.461569 (E_RNA) where: Base-Base interactions energy: -589.081 where: short stacking energy: -245.146 Base-Backbone interact. energy: -1.371 local terms energy: -261.009141 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1132.967239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.967239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.337885 (E_RNA) where: Base-Base interactions energy: -790.257 where: short stacking energy: -330.504 Base-Backbone interact. energy: -1.102 local terms energy: -344.978427 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -97.884 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1089.218821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.218821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.767877 (E_RNA) where: Base-Base interactions energy: -759.369 where: short stacking energy: -325.317 Base-Backbone interact. energy: -0.597 local terms energy: -331.801699 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -88.955 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1058.632770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.632770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.265761 (E_RNA) where: Base-Base interactions energy: -739.685 where: short stacking energy: -309.778 Base-Backbone interact. energy: -0.925 local terms energy: -318.655918 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1048.155909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.155909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.859609 (E_RNA) where: Base-Base interactions energy: -746.491 where: short stacking energy: -309.236 Base-Backbone interact. energy: -1.036 local terms energy: -302.332363 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -89.755 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1025.864703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.864703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.818015 (E_RNA) where: Base-Base interactions energy: -715.308 where: short stacking energy: -295.498 Base-Backbone interact. energy: -0.583 local terms energy: -312.927685 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -85.582 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1003.595910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.595910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.632707 (E_RNA) where: Base-Base interactions energy: -710.354 where: short stacking energy: -288.645 Base-Backbone interact. energy: -0.642 local terms energy: -296.636022 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -879.241795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.241795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.046376 (E_RNA) where: Base-Base interactions energy: -614.452 where: short stacking energy: -265.125 Base-Backbone interact. energy: -1.786 local terms energy: -274.807546 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -883.882127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.882127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.821678 (E_RNA) where: Base-Base interactions energy: -621.991 where: short stacking energy: -269.203 Base-Backbone interact. energy: -0.016 local terms energy: -266.814701 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -865.884569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.884569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.047542 (E_RNA) where: Base-Base interactions energy: -617.442 where: short stacking energy: -261.145 Base-Backbone interact. energy: -0.744 local terms energy: -256.862039 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -852.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.389308 (E_RNA) where: Base-Base interactions energy: -605.122 where: short stacking energy: -233.183 Base-Backbone interact. energy: -2.350 local terms energy: -251.917966 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1124.444325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.444325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.659772 (E_RNA) where: Base-Base interactions energy: -788.953 where: short stacking energy: -331.400 Base-Backbone interact. energy: -3.677 local terms energy: -334.029553 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -96.887 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1106.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.897579 (E_RNA) where: Base-Base interactions energy: -787.224 where: short stacking energy: -326.381 Base-Backbone interact. energy: -1.122 local terms energy: -321.551658 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -96.978 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1077.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.877013 (E_RNA) where: Base-Base interactions energy: -744.261 where: short stacking energy: -321.924 Base-Backbone interact. energy: -0.378 local terms energy: -333.238040 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -94.361 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1031.645514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.645514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.402798 (E_RNA) where: Base-Base interactions energy: -712.945 where: short stacking energy: -296.160 Base-Backbone interact. energy: 0.449 local terms energy: -321.907004 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 2.757 (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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -991.119946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.119946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.058543 (E_RNA) where: Base-Base interactions energy: -677.720 where: short stacking energy: -290.730 Base-Backbone interact. energy: 0.468 local terms energy: -315.806423 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -88.719 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -983.994383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.994383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.479713 (E_RNA) where: Base-Base interactions energy: -707.265 where: short stacking energy: -291.227 Base-Backbone interact. energy: -0.524 local terms energy: -279.690102 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -91.849 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -918.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.017321 (E_RNA) where: Base-Base interactions energy: -665.798 where: short stacking energy: -280.075 Base-Backbone interact. energy: 1.439 local terms energy: -265.658248 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -892.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.236184 (E_RNA) where: Base-Base interactions energy: -614.331 where: short stacking energy: -252.251 Base-Backbone interact. energy: -1.230 local terms energy: -281.675482 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -813.306126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.306126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.972702 (E_RNA) where: Base-Base interactions energy: -574.148 where: short stacking energy: -229.638 Base-Backbone interact. energy: 1.077 local terms energy: -245.901873 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -58.389 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -850.125777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.125777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.441243 (E_RNA) where: Base-Base interactions energy: -608.447 where: short stacking energy: -252.801 Base-Backbone interact. energy: -0.187 local terms energy: -244.806331 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1132.931373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.931373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.219670 (E_RNA) where: Base-Base interactions energy: -794.272 where: short stacking energy: -335.922 Base-Backbone interact. energy: -1.404 local terms energy: -340.543710 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1092.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.803100 (E_RNA) where: Base-Base interactions energy: -770.832 where: short stacking energy: -326.391 Base-Backbone interact. energy: -0.690 local terms energy: -324.281557 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -92.929 Dist. restrs. and SS energy: 3.043 (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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1069.662053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.662053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.719805 (E_RNA) where: Base-Base interactions energy: -729.416 where: short stacking energy: -290.931 Base-Backbone interact. energy: -0.500 local terms energy: -340.803425 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -86.160 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1045.294696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.294696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.883675 (E_RNA) where: Base-Base interactions energy: -735.225 where: short stacking energy: -301.416 Base-Backbone interact. energy: -0.746 local terms energy: -309.913147 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -79.816 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -997.753025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.753025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.130719 (E_RNA) where: Base-Base interactions energy: -698.984 where: short stacking energy: -293.734 Base-Backbone interact. energy: -0.711 local terms energy: -300.435303 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -72.328 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: 2.378 (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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -967.393608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.393608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.635689 (E_RNA) where: Base-Base interactions energy: -678.824 where: short stacking energy: -285.327 Base-Backbone interact. energy: 5.228 local terms energy: -297.039512 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -88.877 Dist. restrs. and SS energy: 3.242 (S_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: 192 Temperature: 1.200000 Total energy: -942.357773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.357773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.707823 (E_RNA) where: Base-Base interactions energy: -648.192 where: short stacking energy: -271.469 Base-Backbone interact. energy: -0.106 local terms energy: -297.410115 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -85.132 Dist. restrs. and SS energy: 3.350 (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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -884.994052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.994052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.861114 (E_RNA) where: Base-Base interactions energy: -635.424 where: short stacking energy: -252.794 Base-Backbone interact. energy: -2.133 local terms energy: -257.303998 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -910.764576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.764576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.122632 (E_RNA) where: Base-Base interactions energy: -654.081 where: short stacking energy: -284.229 Base-Backbone interact. energy: -0.692 local terms energy: -264.349869 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -807.705588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.705588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.479685 (E_RNA) where: Base-Base interactions energy: -551.574 where: short stacking energy: -241.479 Base-Backbone interact. energy: 2.006 local terms energy: -273.911736 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: 15.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1147.684230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.684230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.801109 (E_RNA) where: Base-Base interactions energy: -811.713 where: short stacking energy: -346.740 Base-Backbone interact. energy: -0.585 local terms energy: -337.502829 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -102.901 Dist. restrs. and SS energy: 2.117 (S_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: 193 Temperature: 0.950000 Total energy: -1092.164122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.164122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.137172 (E_RNA) where: Base-Base interactions energy: -752.053 where: short stacking energy: -316.932 Base-Backbone interact. energy: -1.112 local terms energy: -340.971780 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1069.133991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.133991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.052368 (E_RNA) where: Base-Base interactions energy: -749.013 where: short stacking energy: -318.851 Base-Backbone interact. energy: -1.329 local terms energy: -320.709987 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -95.827 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1042.022817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.022817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.835318 (E_RNA) where: Base-Base interactions energy: -711.836 where: short stacking energy: -294.396 Base-Backbone interact. energy: -0.822 local terms energy: -332.176962 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1014.415150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.415150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.634386 (E_RNA) where: Base-Base interactions energy: -716.379 where: short stacking energy: -287.744 Base-Backbone interact. energy: -1.170 local terms energy: -299.084841 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -87.478 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -953.915855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.915855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.638027 (E_RNA) where: Base-Base interactions energy: -675.417 where: short stacking energy: -268.194 Base-Backbone interact. energy: 3.779 local terms energy: -286.999905 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -947.578737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.578737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.527169 (E_RNA) where: Base-Base interactions energy: -661.840 where: short stacking energy: -298.964 Base-Backbone interact. energy: 1.230 local terms energy: -290.916938 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -912.770072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.770072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.033567 (E_RNA) where: Base-Base interactions energy: -640.894 where: short stacking energy: -254.298 Base-Backbone interact. energy: -1.494 local terms energy: -275.645573 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -830.121461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.121461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.792441 (E_RNA) where: Base-Base interactions energy: -584.701 where: short stacking energy: -239.177 Base-Backbone interact. energy: -1.770 local terms energy: -259.321407 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -77.230 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -846.393835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.393835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.864602 (E_RNA) where: Base-Base interactions energy: -590.262 where: short stacking energy: -260.110 Base-Backbone interact. energy: -1.003 local terms energy: -265.599667 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1133.136245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.136245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.543202 (E_RNA) where: Base-Base interactions energy: -789.832 where: short stacking energy: -347.874 Base-Backbone interact. energy: -0.734 local terms energy: -345.977302 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -105.043 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1083.546785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.546785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.488357 (E_RNA) where: Base-Base interactions energy: -768.164 where: short stacking energy: -330.988 Base-Backbone interact. energy: 0.338 local terms energy: -318.662684 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -101.178 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1055.978475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.978475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.260336 (E_RNA) where: Base-Base interactions energy: -733.048 where: short stacking energy: -319.808 Base-Backbone interact. energy: 0.226 local terms energy: -326.438596 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -91.414 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1048.636733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.636733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.745494 (E_RNA) where: Base-Base interactions energy: -744.833 where: short stacking energy: -312.874 Base-Backbone interact. energy: -2.471 local terms energy: -302.441602 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -89.881 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1018.409288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.409288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.712939 (E_RNA) where: Base-Base interactions energy: -706.664 where: short stacking energy: -301.316 Base-Backbone interact. energy: -1.214 local terms energy: -312.834301 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 2.304 (S_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: 194 Temperature: 1.150000 Total energy: -984.068276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.068276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.423381 (E_RNA) where: Base-Base interactions energy: -694.314 where: short stacking energy: -292.013 Base-Backbone interact. energy: -1.335 local terms energy: -290.774102 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -940.631564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.631564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.552426 (E_RNA) where: Base-Base interactions energy: -651.959 where: short stacking energy: -261.561 Base-Backbone interact. energy: -2.055 local terms energy: -291.538321 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -79.375 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -883.631064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.631064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.139862 (E_RNA) where: Base-Base interactions energy: -633.178 where: short stacking energy: -256.819 Base-Backbone interact. energy: -1.290 local terms energy: -253.672258 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 4.509 (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: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -859.452639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.452639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.581251 (E_RNA) where: Base-Base interactions energy: -604.522 where: short stacking energy: -250.787 Base-Backbone interact. energy: 0.820 local terms energy: -265.879280 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 10.129 (S_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: 194 Temperature: 1.350000 Total energy: -852.017208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.017208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.477743 (E_RNA) where: Base-Base interactions energy: -610.431 where: short stacking energy: -261.877 Base-Backbone interact. energy: -3.246 local terms energy: -249.801138 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1148.999456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.999456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.079771 (E_RNA) where: Base-Base interactions energy: -808.803 where: short stacking energy: -328.892 Base-Backbone interact. energy: -0.264 local terms energy: -342.013256 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -103.356 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1096.865198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.865198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.962417 (E_RNA) where: Base-Base interactions energy: -761.769 where: short stacking energy: -322.861 Base-Backbone interact. energy: -2.504 local terms energy: -335.689547 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -73.058 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1061.415580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.415580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.988223 (E_RNA) where: Base-Base interactions energy: -742.018 where: short stacking energy: -317.919 Base-Backbone interact. energy: -0.303 local terms energy: -321.667362 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -95.656 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1051.051245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.051245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.618551 (E_RNA) where: Base-Base interactions energy: -727.284 where: short stacking energy: -304.958 Base-Backbone interact. energy: -0.360 local terms energy: -323.974214 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1059.118369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.118369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.897539 (E_RNA) where: Base-Base interactions energy: -739.286 where: short stacking energy: -311.112 Base-Backbone interact. energy: -0.525 local terms energy: -322.086334 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -92.403 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -963.022847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.022847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.476438 (E_RNA) where: Base-Base interactions energy: -685.487 where: short stacking energy: -282.545 Base-Backbone interact. energy: -2.071 local terms energy: -277.918958 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -79.323 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -935.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.703447 (E_RNA) where: Base-Base interactions energy: -649.056 where: short stacking energy: -270.278 Base-Backbone interact. energy: -0.676 local terms energy: -289.971558 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -876.354739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.354739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.274834 (E_RNA) where: Base-Base interactions energy: -612.332 where: short stacking energy: -239.978 Base-Backbone interact. energy: 0.182 local terms energy: -266.125167 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -890.933080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.933080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.875667 (E_RNA) where: Base-Base interactions energy: -634.436 where: short stacking energy: -241.456 Base-Backbone interact. energy: 1.554 local terms energy: -263.993919 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -71.168 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -824.960269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.960269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.776843 (E_RNA) where: Base-Base interactions energy: -590.091 where: short stacking energy: -240.135 Base-Backbone interact. energy: 0.333 local terms energy: -244.018407 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -66.196 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1137.891329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.891329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.725559 (E_RNA) where: Base-Base interactions energy: -789.685 where: short stacking energy: -332.697 Base-Backbone interact. energy: -0.605 local terms energy: -351.435003 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -99.932 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1086.411265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.411265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.459968 (E_RNA) where: Base-Base interactions energy: -770.540 where: short stacking energy: -314.572 Base-Backbone interact. energy: 1.070 local terms energy: -320.990180 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -89.973 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1069.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.573289 (E_RNA) where: Base-Base interactions energy: -745.364 where: short stacking energy: -313.182 Base-Backbone interact. energy: 0.690 local terms energy: -327.899719 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -93.309 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1040.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.049067 (E_RNA) where: Base-Base interactions energy: -739.127 where: short stacking energy: -310.295 Base-Backbone interact. energy: -0.899 local terms energy: -302.023072 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1023.011827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.011827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.727763 (E_RNA) where: Base-Base interactions energy: -704.180 where: short stacking energy: -287.440 Base-Backbone interact. energy: -1.819 local terms energy: -318.729338 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -952.991477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.991477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.408699 (E_RNA) where: Base-Base interactions energy: -679.329 where: short stacking energy: -277.649 Base-Backbone interact. energy: -0.183 local terms energy: -274.897209 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -946.086333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.086333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.512095 (E_RNA) where: Base-Base interactions energy: -672.679 where: short stacking energy: -277.310 Base-Backbone interact. energy: 0.999 local terms energy: -277.832014 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 3.426 (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: 196 Temperature: 1.250000 Total energy: -872.367245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.367245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.280699 (E_RNA) where: Base-Base interactions energy: -605.273 where: short stacking energy: -248.532 Base-Backbone interact. energy: -2.574 local terms energy: -273.433630 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -920.666678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.666678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.080042 (E_RNA) where: Base-Base interactions energy: -644.152 where: short stacking energy: -267.178 Base-Backbone interact. energy: -0.548 local terms energy: -277.379951 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -838.346178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.346178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.479026 (E_RNA) where: Base-Base interactions energy: -581.279 where: short stacking energy: -236.710 Base-Backbone interact. energy: 4.232 local terms energy: -270.432171 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -67.463 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1127.783502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.783502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.205788 (E_RNA) where: Base-Base interactions energy: -797.782 where: short stacking energy: -330.332 Base-Backbone interact. energy: -0.129 local terms energy: -332.294474 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -101.712 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1078.427214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.427214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.680528 (E_RNA) where: Base-Base interactions energy: -738.191 where: short stacking energy: -316.251 Base-Backbone interact. energy: 1.689 local terms energy: -345.178766 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -97.426 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1066.232173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.232173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.718398 (E_RNA) where: Base-Base interactions energy: -733.245 where: short stacking energy: -305.210 Base-Backbone interact. energy: -2.183 local terms energy: -334.289829 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -68.314 flat angles C4'-P-C4' energy: -71.713 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -95.770 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1045.264191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.264191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.679877 (E_RNA) where: Base-Base interactions energy: -726.495 where: short stacking energy: -311.408 Base-Backbone interact. energy: -0.372 local terms energy: -319.813453 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1025.493859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.493859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.361268 (E_RNA) where: Base-Base interactions energy: -718.732 where: short stacking energy: -304.883 Base-Backbone interact. energy: -0.705 local terms energy: -306.924167 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -94.329 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -981.874940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.874940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.406958 (E_RNA) where: Base-Base interactions energy: -686.726 where: short stacking energy: -297.906 Base-Backbone interact. energy: -0.571 local terms energy: -297.110582 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -81.129 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -921.616961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.616961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.588647 (E_RNA) where: Base-Base interactions energy: -647.562 where: short stacking energy: -289.746 Base-Backbone interact. energy: -0.521 local terms energy: -281.505586 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -902.066859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.066859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.997466 (E_RNA) where: Base-Base interactions energy: -638.848 where: short stacking energy: -254.408 Base-Backbone interact. energy: -0.500 local terms energy: -263.650070 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -832.990996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.990996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.141602 (E_RNA) where: Base-Base interactions energy: -596.968 where: short stacking energy: -245.037 Base-Backbone interact. energy: 0.042 local terms energy: -242.216457 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -853.111583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.111583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.060591 (E_RNA) where: Base-Base interactions energy: -606.301 where: short stacking energy: -252.819 Base-Backbone interact. energy: 0.271 local terms energy: -254.031165 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1138.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.693985 (E_RNA) where: Base-Base interactions energy: -785.877 where: short stacking energy: -324.019 Base-Backbone interact. energy: -0.180 local terms energy: -355.636442 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -100.637 Dist. restrs. and SS energy: 3.139 (S_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: 198 Temperature: 0.950000 Total energy: -1095.016780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.016780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.988333 (E_RNA) where: Base-Base interactions energy: -757.116 where: short stacking energy: -313.614 Base-Backbone interact. energy: -3.424 local terms energy: -336.448223 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -92.233 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1070.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.781501 (E_RNA) where: Base-Base interactions energy: -763.372 where: short stacking energy: -322.058 Base-Backbone interact. energy: 1.873 local terms energy: -310.282454 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -87.746 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1073.550139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.550139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.042182 (E_RNA) where: Base-Base interactions energy: -745.388 where: short stacking energy: -323.125 Base-Backbone interact. energy: 2.352 local terms energy: -332.005706 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -993.008026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.013910 (E_RNA) where: Base-Base interactions energy: -709.224 where: short stacking energy: -311.460 Base-Backbone interact. energy: -0.984 local terms energy: -287.805920 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -979.522299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.522299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.259293 (E_RNA) where: Base-Base interactions energy: -693.318 where: short stacking energy: -285.697 Base-Backbone interact. energy: -2.547 local terms energy: -288.394353 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -79.292 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -904.419380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.419380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.252732 (E_RNA) where: Base-Base interactions energy: -656.675 where: short stacking energy: -262.949 Base-Backbone interact. energy: -2.404 local terms energy: -246.173678 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -936.807561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.807561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.355686 (E_RNA) where: Base-Base interactions energy: -655.644 where: short stacking energy: -270.831 Base-Backbone interact. energy: -0.622 local terms energy: -286.089455 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: 5.548 (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: 198 Temperature: 1.300000 Total energy: -830.504335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.504335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.564626 (E_RNA) where: Base-Base interactions energy: -577.978 where: short stacking energy: -236.264 Base-Backbone interact. energy: -0.868 local terms energy: -259.718774 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 8.060 (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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -835.684837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.684837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.958081 (E_RNA) where: Base-Base interactions energy: -600.004 where: short stacking energy: -251.805 Base-Backbone interact. energy: 1.129 local terms energy: -252.083805 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 15.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1129.535677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.535677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.265866 (E_RNA) where: Base-Base interactions energy: -793.407 where: short stacking energy: -330.306 Base-Backbone interact. energy: 0.265 local terms energy: -339.123675 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -95.206 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1094.961985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.961985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.360830 (E_RNA) where: Base-Base interactions energy: -774.745 where: short stacking energy: -321.724 Base-Backbone interact. energy: -0.660 local terms energy: -319.956458 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -83.834 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1088.807597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.807597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.162772 (E_RNA) where: Base-Base interactions energy: -762.211 where: short stacking energy: -318.688 Base-Backbone interact. energy: -0.034 local terms energy: -328.917628 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -96.217 Dist. restrs. and SS energy: 2.355 (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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1059.549442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.549442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.868268 (E_RNA) where: Base-Base interactions energy: -745.350 where: short stacking energy: -319.011 Base-Backbone interact. energy: -0.992 local terms energy: -317.526726 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -98.772 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1002.555976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.555976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.310863 (E_RNA) where: Base-Base interactions energy: -714.744 where: short stacking energy: -302.407 Base-Backbone interact. energy: 3.273 local terms energy: -293.839293 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -79.934 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1004.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.918710 (E_RNA) where: Base-Base interactions energy: -713.425 where: short stacking energy: -290.917 Base-Backbone interact. energy: 0.116 local terms energy: -293.610451 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -84.290 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -916.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.213848 (E_RNA) where: Base-Base interactions energy: -642.723 where: short stacking energy: -263.214 Base-Backbone interact. energy: 1.528 local terms energy: -276.018036 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -75.323 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -941.798512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.798512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.850993 (E_RNA) where: Base-Base interactions energy: -668.458 where: short stacking energy: -282.310 Base-Backbone interact. energy: -0.450 local terms energy: -274.943349 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -859.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.983414 (E_RNA) where: Base-Base interactions energy: -601.043 where: short stacking energy: -253.952 Base-Backbone interact. energy: -1.432 local terms energy: -265.507908 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -831.956375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.956375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.464506 (E_RNA) where: Base-Base interactions energy: -588.593 where: short stacking energy: -254.380 Base-Backbone interact. energy: -1.573 local terms energy: -255.298020 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 13.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1140.120400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.120400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.405389 (E_RNA) where: Base-Base interactions energy: -790.666 where: short stacking energy: -344.354 Base-Backbone interact. energy: -0.248 local terms energy: -352.491381 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -103.968 Dist. restrs. and SS energy: 3.285 (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: 200 Temperature: 0.950000 Total energy: -1112.506961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.506961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.283189 (E_RNA) where: Base-Base interactions energy: -773.877 where: short stacking energy: -306.756 Base-Backbone interact. energy: -1.210 local terms energy: -338.196233 where: bonds (distance) C4'-P energy: -67.404 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -87.628 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1077.160702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.160702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.105079 (E_RNA) where: Base-Base interactions energy: -752.042 where: short stacking energy: -314.159 Base-Backbone interact. energy: -1.321 local terms energy: -326.742397 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -97.680 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1049.419646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.419646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.172011 (E_RNA) where: Base-Base interactions energy: -726.274 where: short stacking energy: -295.881 Base-Backbone interact. energy: 0.110 local terms energy: -326.008204 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -96.858 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1014.523441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.523441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.935488 (E_RNA) where: Base-Base interactions energy: -707.316 where: short stacking energy: -305.446 Base-Backbone interact. energy: 1.192 local terms energy: -311.811881 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -90.409 Dist. restrs. and SS energy: 3.412 (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: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1007.644397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.644397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.948844 (E_RNA) where: Base-Base interactions energy: -683.518 where: short stacking energy: -303.616 Base-Backbone interact. energy: -0.902 local terms energy: -325.528997 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -93.129 Dist. restrs. and SS energy: 2.304 (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: 200 Temperature: 1.200000 Total energy: -944.114722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.114722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.193320 (E_RNA) where: Base-Base interactions energy: -677.254 where: short stacking energy: -266.816 Base-Backbone interact. energy: 1.932 local terms energy: -274.871556 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -82.967 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -877.751660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.751660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.474773 (E_RNA) where: Base-Base interactions energy: -631.664 where: short stacking energy: -256.639 Base-Backbone interact. energy: -1.406 local terms energy: -251.404853 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 6.723 (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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -848.624827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.624827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.523003 (E_RNA) where: Base-Base interactions energy: -607.162 where: short stacking energy: -264.743 Base-Backbone interact. energy: 2.658 local terms energy: -256.018839 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -78.563 Dist. restrs. and SS energy: 11.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -849.913964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.913964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.699250 (E_RNA) where: Base-Base interactions energy: -609.067 where: short stacking energy: -246.825 Base-Backbone interact. energy: -0.152 local terms energy: -247.479855 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -66.872 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1125.144565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.144565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.889739 (E_RNA) where: Base-Base interactions energy: -790.583 where: short stacking energy: -338.009 Base-Backbone interact. energy: -0.060 local terms energy: -336.246936 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1088.720888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.720888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.506833 (E_RNA) where: Base-Base interactions energy: -771.484 where: short stacking energy: -322.976 Base-Backbone interact. energy: -0.655 local terms energy: -317.367663 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1056.856876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.856876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.252097 (E_RNA) where: Base-Base interactions energy: -754.507 where: short stacking energy: -315.360 Base-Backbone interact. energy: -0.975 local terms energy: -303.770730 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1031.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.014887 (E_RNA) where: Base-Base interactions energy: -718.983 where: short stacking energy: -300.150 Base-Backbone interact. energy: -2.545 local terms energy: -311.487378 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1062.004309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.004309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.457709 (E_RNA) where: Base-Base interactions energy: -736.773 where: short stacking energy: -321.127 Base-Backbone interact. energy: -1.249 local terms energy: -328.435748 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -93.422 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -985.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.223192 (E_RNA) where: Base-Base interactions energy: -694.388 where: short stacking energy: -272.946 Base-Backbone interact. energy: -2.618 local terms energy: -290.216783 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -942.861576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.861576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.111521 (E_RNA) where: Base-Base interactions energy: -665.123 where: short stacking energy: -277.468 Base-Backbone interact. energy: 1.520 local terms energy: -281.509050 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -88.112 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -890.602867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.602867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.491382 (E_RNA) where: Base-Base interactions energy: -639.605 where: short stacking energy: -263.871 Base-Backbone interact. energy: -0.627 local terms energy: -255.259537 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -74.511 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -848.299722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.299722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.002790 (E_RNA) where: Base-Base interactions energy: -589.893 where: short stacking energy: -255.713 Base-Backbone interact. energy: -1.695 local terms energy: -272.414427 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -75.314 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -810.056008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.056008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.291708 (E_RNA) where: Base-Base interactions energy: -587.882 where: short stacking energy: -227.589 Base-Backbone interact. energy: 6.115 local terms energy: -236.525382 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -67.347 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1101.134344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.134344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.996166 (E_RNA) where: Base-Base interactions energy: -771.031 where: short stacking energy: -340.251 Base-Backbone interact. energy: 0.260 local terms energy: -332.224857 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -93.957 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1106.587589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.587589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.522229 (E_RNA) where: Base-Base interactions energy: -763.927 where: short stacking energy: -342.602 Base-Backbone interact. energy: -1.055 local terms energy: -344.540636 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -69.948 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -102.766 Dist. restrs. and SS energy: 2.935 (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: 202 Temperature: 1.000000 Total energy: -1066.590931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.590931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.101325 (E_RNA) where: Base-Base interactions energy: -737.481 where: short stacking energy: -307.172 Base-Backbone interact. energy: -1.556 local terms energy: -330.064161 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -67.479 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -90.011 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1054.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.032365 (E_RNA) where: Base-Base interactions energy: -725.530 where: short stacking energy: -300.569 Base-Backbone interact. energy: -2.338 local terms energy: -329.164534 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -91.823 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1041.432335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.432335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.158200 (E_RNA) where: Base-Base interactions energy: -745.220 where: short stacking energy: -317.864 Base-Backbone interact. energy: -1.134 local terms energy: -298.803395 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -88.797 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1006.297069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.297069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.290749 (E_RNA) where: Base-Base interactions energy: -707.945 where: short stacking energy: -299.633 Base-Backbone interact. energy: 0.061 local terms energy: -302.405825 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -83.482 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -961.192580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.192580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.068095 (E_RNA) where: Base-Base interactions energy: -673.810 where: short stacking energy: -288.181 Base-Backbone interact. energy: -1.627 local terms energy: -290.630659 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -903.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.022086 (E_RNA) where: Base-Base interactions energy: -651.080 where: short stacking energy: -258.310 Base-Backbone interact. energy: 2.219 local terms energy: -259.160364 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -72.948 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -860.953418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.953418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.037622 (E_RNA) where: Base-Base interactions energy: -592.481 where: short stacking energy: -246.956 Base-Backbone interact. energy: -1.166 local terms energy: -275.391479 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -78.176 Dist. restrs. and SS energy: 8.084 (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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -821.919146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.919146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.698847 (E_RNA) where: Base-Base interactions energy: -603.749 where: short stacking energy: -246.018 Base-Backbone interact. energy: 0.867 local terms energy: -237.815971 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: 18.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1109.954441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.954441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.363202 (E_RNA) where: Base-Base interactions energy: -767.775 where: short stacking energy: -327.051 Base-Backbone interact. energy: -0.571 local terms energy: -342.016800 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -53.868 tors. eta vs tors. theta energy: -92.597 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1108.963638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.963638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.747242 (E_RNA) where: Base-Base interactions energy: -776.092 where: short stacking energy: -331.826 Base-Backbone interact. energy: -0.095 local terms energy: -335.560665 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -99.491 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1066.865478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.865478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.539639 (E_RNA) where: Base-Base interactions energy: -749.952 where: short stacking energy: -322.572 Base-Backbone interact. energy: -1.774 local terms energy: -316.813478 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -88.277 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1056.833835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.833835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.709622 (E_RNA) where: Base-Base interactions energy: -738.824 where: short stacking energy: -326.766 Base-Backbone interact. energy: -0.158 local terms energy: -318.727937 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -99.681 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1035.141624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.141624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.560635 (E_RNA) where: Base-Base interactions energy: -722.997 where: short stacking energy: -305.467 Base-Backbone interact. energy: 1.543 local terms energy: -317.106101 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -92.709 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -984.439955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.439955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.901286 (E_RNA) where: Base-Base interactions energy: -713.718 where: short stacking energy: -300.165 Base-Backbone interact. energy: -0.846 local terms energy: -272.337353 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -87.806 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -956.734211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.958315 (E_RNA) where: Base-Base interactions energy: -683.194 where: short stacking energy: -279.697 Base-Backbone interact. energy: -1.482 local terms energy: -274.282603 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -78.803 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -907.492974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.492974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.575256 (E_RNA) where: Base-Base interactions energy: -644.991 where: short stacking energy: -257.168 Base-Backbone interact. energy: 1.913 local terms energy: -269.497621 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -72.756 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -840.269912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.269912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.560769 (E_RNA) where: Base-Base interactions energy: -591.795 where: short stacking energy: -250.299 Base-Backbone interact. energy: 0.883 local terms energy: -254.648764 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 5.291 (S_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: 203 Temperature: 1.350000 Total energy: -756.664225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.664225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.290438 (E_RNA) where: Base-Base interactions energy: -503.957 where: short stacking energy: -219.992 Base-Backbone interact. energy: 0.096 local terms energy: -267.428990 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 14.626 (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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1147.648326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.648326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.864814 (E_RNA) where: Base-Base interactions energy: -801.633 where: short stacking energy: -351.492 Base-Backbone interact. energy: -1.464 local terms energy: -347.767852 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -104.682 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1097.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.318195 (E_RNA) where: Base-Base interactions energy: -761.070 where: short stacking energy: -314.435 Base-Backbone interact. energy: -0.670 local terms energy: -336.578385 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -92.785 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1083.271524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.271524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.036642 (E_RNA) where: Base-Base interactions energy: -755.248 where: short stacking energy: -321.676 Base-Backbone interact. energy: 1.438 local terms energy: -330.226630 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -93.524 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1015.932169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.932169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.995584 (E_RNA) where: Base-Base interactions energy: -711.786 where: short stacking energy: -304.859 Base-Backbone interact. energy: 0.897 local terms energy: -308.106520 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1034.242820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.242820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.423771 (E_RNA) where: Base-Base interactions energy: -725.049 where: short stacking energy: -303.427 Base-Backbone interact. energy: -0.426 local terms energy: -309.948567 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -51.600 tors. eta vs tors. theta energy: -92.551 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1008.058294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.058294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.778609 (E_RNA) where: Base-Base interactions energy: -718.488 where: short stacking energy: -298.380 Base-Backbone interact. energy: -1.539 local terms energy: -288.752062 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -905.582945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.582945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.961988 (E_RNA) where: Base-Base interactions energy: -644.314 where: short stacking energy: -263.647 Base-Backbone interact. energy: -0.645 local terms energy: -263.002892 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -955.718137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.718137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.101700 (E_RNA) where: Base-Base interactions energy: -668.793 where: short stacking energy: -286.825 Base-Backbone interact. energy: -2.014 local terms energy: -287.294328 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -90.996 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -836.338652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.338652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.571606 (E_RNA) where: Base-Base interactions energy: -593.295 where: short stacking energy: -246.793 Base-Backbone interact. energy: 2.847 local terms energy: -256.123636 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 10.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -846.321216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.321216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.300245 (E_RNA) where: Base-Base interactions energy: -611.864 where: short stacking energy: -252.432 Base-Backbone interact. energy: -0.848 local terms energy: -241.588328 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1126.134810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.134810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.125311 (E_RNA) where: Base-Base interactions energy: -786.361 where: short stacking energy: -346.499 Base-Backbone interact. energy: -0.079 local terms energy: -343.685265 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -98.871 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1084.706389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.706389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.412804 (E_RNA) where: Base-Base interactions energy: -757.978 where: short stacking energy: -301.140 Base-Backbone interact. energy: -2.482 local terms energy: -324.952819 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -93.781 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1087.087691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.087691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.405027 (E_RNA) where: Base-Base interactions energy: -755.741 where: short stacking energy: -326.507 Base-Backbone interact. energy: -2.055 local terms energy: -332.608898 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -69.888 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1046.685733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.685733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.499957 (E_RNA) where: Base-Base interactions energy: -727.747 where: short stacking energy: -305.869 Base-Backbone interact. energy: -1.475 local terms energy: -318.277554 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -91.142 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -999.932462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.932462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.098021 (E_RNA) where: Base-Base interactions energy: -711.243 where: short stacking energy: -305.585 Base-Backbone interact. energy: -0.405 local terms energy: -290.449710 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -90.445 Dist. restrs. and SS energy: 2.166 (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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1005.235993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.235993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.206667 (E_RNA) where: Base-Base interactions energy: -711.557 where: short stacking energy: -287.354 Base-Backbone interact. energy: -1.052 local terms energy: -293.597087 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -950.130736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.130736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.799615 (E_RNA) where: Base-Base interactions energy: -676.697 where: short stacking energy: -271.253 Base-Backbone interact. energy: -0.500 local terms energy: -275.602996 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -900.848440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.848440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.497361 (E_RNA) where: Base-Base interactions energy: -652.801 where: short stacking energy: -262.782 Base-Backbone interact. energy: -1.889 local terms energy: -248.807052 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -828.658291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.658291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.246221 (E_RNA) where: Base-Base interactions energy: -567.149 where: short stacking energy: -235.066 Base-Backbone interact. energy: -0.481 local terms energy: -267.616127 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 6.588 (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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -830.625530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.625530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.616324 (E_RNA) where: Base-Base interactions energy: -584.467 where: short stacking energy: -236.793 Base-Backbone interact. energy: -0.609 local terms energy: -255.540656 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -70.624 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1130.436220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.436220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.002279 (E_RNA) where: Base-Base interactions energy: -785.496 where: short stacking energy: -332.244 Base-Backbone interact. energy: -0.555 local terms energy: -347.951170 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -101.054 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1103.066872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.066872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.670039 (E_RNA) where: Base-Base interactions energy: -766.675 where: short stacking energy: -330.874 Base-Backbone interact. energy: -1.259 local terms energy: -337.736547 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -98.963 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1047.506770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.506770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.277419 (E_RNA) where: Base-Base interactions energy: -728.796 where: short stacking energy: -304.560 Base-Backbone interact. energy: -1.576 local terms energy: -317.905109 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1063.060500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.060500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.732897 (E_RNA) where: Base-Base interactions energy: -756.156 where: short stacking energy: -315.535 Base-Backbone interact. energy: -1.022 local terms energy: -309.554922 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: 3.672 (S_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: 206 Temperature: 1.100000 Total energy: -1028.808888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.808888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.852738 (E_RNA) where: Base-Base interactions energy: -728.045 where: short stacking energy: -297.901 Base-Backbone interact. energy: -0.611 local terms energy: -304.196699 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -88.189 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1007.402465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.402465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.230028 (E_RNA) where: Base-Base interactions energy: -693.491 where: short stacking energy: -288.961 Base-Backbone interact. energy: 0.049 local terms energy: -316.787735 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -87.684 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -965.978728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.978728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.301831 (E_RNA) where: Base-Base interactions energy: -686.822 where: short stacking energy: -283.483 Base-Backbone interact. energy: -0.468 local terms energy: -286.011956 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -84.165 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -937.918092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.918092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.787972 (E_RNA) where: Base-Base interactions energy: -651.505 where: short stacking energy: -269.098 Base-Backbone interact. energy: 2.885 local terms energy: -293.167793 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 3.870 (S_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: 206 Temperature: 1.300000 Total energy: -855.976630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.305821 (E_RNA) where: Base-Base interactions energy: -593.981 where: short stacking energy: -265.761 Base-Backbone interact. energy: 5.304 local terms energy: -277.628744 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: 10.329 (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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -817.667330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.836096 (E_RNA) where: Base-Base interactions energy: -583.059 where: short stacking energy: -240.110 Base-Backbone interact. energy: -1.610 local terms energy: -243.166618 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -69.646 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1131.051113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.051113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.262643 (E_RNA) where: Base-Base interactions energy: -783.760 where: short stacking energy: -328.199 Base-Backbone interact. energy: -0.534 local terms energy: -349.968382 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -100.157 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1088.353567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.353567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.341014 (E_RNA) where: Base-Base interactions energy: -760.857 where: short stacking energy: -318.889 Base-Backbone interact. energy: -0.771 local terms energy: -329.713239 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -92.993 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1088.552792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.552792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.416657 (E_RNA) where: Base-Base interactions energy: -770.315 where: short stacking energy: -316.111 Base-Backbone interact. energy: -0.419 local terms energy: -318.682478 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1050.537903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.537903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.229863 (E_RNA) where: Base-Base interactions energy: -730.537 where: short stacking energy: -312.223 Base-Backbone interact. energy: -1.302 local terms energy: -322.390713 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -94.224 Dist. restrs. and SS energy: 3.692 (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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1047.495312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.495312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.699665 (E_RNA) where: Base-Base interactions energy: -746.756 where: short stacking energy: -302.389 Base-Backbone interact. energy: 0.455 local terms energy: -306.398730 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -97.993 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -986.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.522779 (E_RNA) where: Base-Base interactions energy: -684.255 where: short stacking energy: -294.420 Base-Backbone interact. energy: -1.183 local terms energy: -305.084481 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -983.860581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.860581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.779791 (E_RNA) where: Base-Base interactions energy: -691.036 where: short stacking energy: -292.489 Base-Backbone interact. energy: -0.271 local terms energy: -297.473569 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -93.041 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -927.130520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.130520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.577409 (E_RNA) where: Base-Base interactions energy: -641.182 where: short stacking energy: -257.722 Base-Backbone interact. energy: 0.079 local terms energy: -289.474456 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 3.447 (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: 207 Temperature: 1.300000 Total energy: -867.359870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.380816 (E_RNA) where: Base-Base interactions energy: -617.121 where: short stacking energy: -260.330 Base-Backbone interact. energy: -1.147 local terms energy: -258.112441 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -807.857112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.857112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.580102 (E_RNA) where: Base-Base interactions energy: -569.497 where: short stacking energy: -259.373 Base-Backbone interact. energy: 1.480 local terms energy: -251.563157 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -68.910 Dist. restrs. and SS energy: 11.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1135.066718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.066718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.198684 (E_RNA) where: Base-Base interactions energy: -787.420 where: short stacking energy: -329.046 Base-Backbone interact. energy: -1.148 local terms energy: -349.630884 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -97.761 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1099.175763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.175763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.080946 (E_RNA) where: Base-Base interactions energy: -765.346 where: short stacking energy: -324.099 Base-Backbone interact. energy: -2.811 local terms energy: -332.924301 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1088.138176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.138176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.880111 (E_RNA) where: Base-Base interactions energy: -780.136 where: short stacking energy: -317.849 Base-Backbone interact. energy: -1.194 local terms energy: -310.550164 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -95.638 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1062.528108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.528108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.926050 (E_RNA) where: Base-Base interactions energy: -750.337 where: short stacking energy: -321.579 Base-Backbone interact. energy: -0.626 local terms energy: -312.962176 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -69.813 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -90.276 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1023.932111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.932111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.356156 (E_RNA) where: Base-Base interactions energy: -712.651 where: short stacking energy: -307.293 Base-Backbone interact. energy: 3.488 local terms energy: -319.193214 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -90.892 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1001.452072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.452072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.169611 (E_RNA) where: Base-Base interactions energy: -706.963 where: short stacking energy: -293.733 Base-Backbone interact. energy: 0.509 local terms energy: -296.714920 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -91.509 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -957.859815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.859815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.886694 (E_RNA) where: Base-Base interactions energy: -665.038 where: short stacking energy: -281.927 Base-Backbone interact. energy: 3.544 local terms energy: -298.392669 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: 2.027 (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: 208 Temperature: 1.250000 Total energy: -928.419556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.419556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.232266 (E_RNA) where: Base-Base interactions energy: -645.451 where: short stacking energy: -275.155 Base-Backbone interact. energy: -0.004 local terms energy: -285.777422 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: 2.813 (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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -894.975589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.975589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.722516 (E_RNA) where: Base-Base interactions energy: -639.963 where: short stacking energy: -275.368 Base-Backbone interact. energy: 0.958 local terms energy: -261.717268 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -82.703 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -762.151268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.151268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.684586 (E_RNA) where: Base-Base interactions energy: -542.820 where: short stacking energy: -234.807 Base-Backbone interact. energy: 1.478 local terms energy: -231.342937 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -62.508 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1134.978268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.978268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.467112 (E_RNA) where: Base-Base interactions energy: -801.819 where: short stacking energy: -342.099 Base-Backbone interact. energy: 0.038 local terms energy: -335.686661 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -101.812 Dist. restrs. and SS energy: 2.489 (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: 209 Temperature: 0.950000 Total energy: -1140.631482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.631482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.455442 (E_RNA) where: Base-Base interactions energy: -794.647 where: short stacking energy: -330.550 Base-Backbone interact. energy: -0.097 local terms energy: -348.711208 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -69.356 flat angles P-C4'-P energy: -56.150 tors. eta vs tors. theta energy: -94.386 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1086.920470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.920470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.921189 (E_RNA) where: Base-Base interactions energy: -766.060 where: short stacking energy: -320.789 Base-Backbone interact. energy: 0.048 local terms energy: -322.909066 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -93.202 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1038.753539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.753539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.782082 (E_RNA) where: Base-Base interactions energy: -723.638 where: short stacking energy: -307.349 Base-Backbone interact. energy: -0.936 local terms energy: -315.207916 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -74.093 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -90.326 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1026.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.822967 (E_RNA) where: Base-Base interactions energy: -716.126 where: short stacking energy: -308.693 Base-Backbone interact. energy: -0.154 local terms energy: -312.543609 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -95.474 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1013.073483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.073483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.734968 (E_RNA) where: Base-Base interactions energy: -706.604 where: short stacking energy: -305.972 Base-Backbone interact. energy: -1.092 local terms energy: -309.039129 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -93.716 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -940.407818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.407818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.202001 (E_RNA) where: Base-Base interactions energy: -665.805 where: short stacking energy: -288.126 Base-Backbone interact. energy: 1.399 local terms energy: -282.795731 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 6.794 (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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -943.890694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.890694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.360594 (E_RNA) where: Base-Base interactions energy: -688.153 where: short stacking energy: -272.534 Base-Backbone interact. energy: 0.004 local terms energy: -258.211464 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -75.029 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -874.226792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.226792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.619893 (E_RNA) where: Base-Base interactions energy: -620.972 where: short stacking energy: -273.965 Base-Backbone interact. energy: -1.426 local terms energy: -255.221532 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -803.184691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.184691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.798121 (E_RNA) where: Base-Base interactions energy: -578.515 where: short stacking energy: -242.192 Base-Backbone interact. energy: -0.393 local terms energy: -229.889792 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1140.323282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.323282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.272425 (E_RNA) where: Base-Base interactions energy: -790.801 where: short stacking energy: -344.778 Base-Backbone interact. energy: -0.646 local terms energy: -349.825956 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1131.193808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.193808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.111115 (E_RNA) where: Base-Base interactions energy: -788.657 where: short stacking energy: -339.800 Base-Backbone interact. energy: -0.595 local terms energy: -344.858340 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -106.035 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1074.343101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.343101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.069206 (E_RNA) where: Base-Base interactions energy: -768.874 where: short stacking energy: -327.316 Base-Backbone interact. energy: 0.852 local terms energy: -309.046648 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -96.406 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1046.778018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.778018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.748154 (E_RNA) where: Base-Base interactions energy: -725.229 where: short stacking energy: -304.894 Base-Backbone interact. energy: 3.972 local terms energy: -328.491841 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1019.192604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.192604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.912266 (E_RNA) where: Base-Base interactions energy: -721.329 where: short stacking energy: -307.724 Base-Backbone interact. energy: -0.069 local terms energy: -298.514305 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -91.404 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -995.075340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.075340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.076991 (E_RNA) where: Base-Base interactions energy: -703.118 where: short stacking energy: -281.409 Base-Backbone interact. energy: 1.478 local terms energy: -296.436989 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -938.581202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.581202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.123194 (E_RNA) where: Base-Base interactions energy: -666.401 where: short stacking energy: -290.675 Base-Backbone interact. energy: 0.290 local terms energy: -281.012672 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -82.555 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -935.251505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.251505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.776470 (E_RNA) where: Base-Base interactions energy: -653.959 where: short stacking energy: -262.688 Base-Backbone interact. energy: 1.468 local terms energy: -284.285099 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -877.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.589805 (E_RNA) where: Base-Base interactions energy: -619.088 where: short stacking energy: -260.033 Base-Backbone interact. energy: -2.808 local terms energy: -263.693447 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -778.868556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.868556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.314242 (E_RNA) where: Base-Base interactions energy: -542.540 where: short stacking energy: -212.736 Base-Backbone interact. energy: -1.571 local terms energy: -247.203464 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -54.419 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1133.421427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.421427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.826692 (E_RNA) where: Base-Base interactions energy: -791.512 where: short stacking energy: -335.726 Base-Backbone interact. energy: -0.602 local terms energy: -344.713156 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -72.603 flat angles P-C4'-P energy: -50.060 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1125.316922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.316922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.331229 (E_RNA) where: Base-Base interactions energy: -783.143 where: short stacking energy: -345.493 Base-Backbone interact. energy: -0.823 local terms energy: -343.365318 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -101.567 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1067.717549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.717549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.476220 (E_RNA) where: Base-Base interactions energy: -765.065 where: short stacking energy: -321.509 Base-Backbone interact. energy: -1.143 local terms energy: -302.268451 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1070.752271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.752271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.869866 (E_RNA) where: Base-Base interactions energy: -764.438 where: short stacking energy: -320.613 Base-Backbone interact. energy: -0.481 local terms energy: -310.951710 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -94.821 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1021.487168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.487168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.595917 (E_RNA) where: Base-Base interactions energy: -715.040 where: short stacking energy: -287.429 Base-Backbone interact. energy: 2.679 local terms energy: -314.234320 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: 5.109 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1001.781397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.781397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.534793 (E_RNA) where: Base-Base interactions energy: -693.284 where: short stacking energy: -294.991 Base-Backbone interact. energy: -1.148 local terms energy: -309.103032 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -966.623748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.623748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.796445 (E_RNA) where: Base-Base interactions energy: -700.368 where: short stacking energy: -289.714 Base-Backbone interact. energy: 1.920 local terms energy: -273.348347 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -85.266 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -918.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.767476 (E_RNA) where: Base-Base interactions energy: -661.024 where: short stacking energy: -272.340 Base-Backbone interact. energy: 4.063 local terms energy: -263.806959 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: 2.364 (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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -902.538246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.538246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.640532 (E_RNA) where: Base-Base interactions energy: -638.265 where: short stacking energy: -276.530 Base-Backbone interact. energy: -0.626 local terms energy: -270.748752 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -82.341 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -784.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.474872 (E_RNA) where: Base-Base interactions energy: -537.671 where: short stacking energy: -218.565 Base-Backbone interact. energy: -0.459 local terms energy: -256.345090 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1117.067184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.067184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.766299 (E_RNA) where: Base-Base interactions energy: -770.642 where: short stacking energy: -320.277 Base-Backbone interact. energy: -0.608 local terms energy: -348.515377 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -98.313 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1122.390553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.390553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.248826 (E_RNA) where: Base-Base interactions energy: -791.118 where: short stacking energy: -338.532 Base-Backbone interact. energy: 0.129 local terms energy: -335.259826 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -48.413 tors. eta vs tors. theta energy: -99.495 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1083.204980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.886549 (E_RNA) where: Base-Base interactions energy: -763.709 where: short stacking energy: -332.188 Base-Backbone interact. energy: -2.230 local terms energy: -319.947679 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -94.524 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1055.355804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.355804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.910236 (E_RNA) where: Base-Base interactions energy: -730.518 where: short stacking energy: -306.586 Base-Backbone interact. energy: -0.745 local terms energy: -326.646421 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -87.088 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1000.874057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.874057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.534566 (E_RNA) where: Base-Base interactions energy: -705.762 where: short stacking energy: -292.829 Base-Backbone interact. energy: 0.175 local terms energy: -295.948377 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1008.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.647155 (E_RNA) where: Base-Base interactions energy: -698.133 where: short stacking energy: -300.202 Base-Backbone interact. energy: -0.348 local terms energy: -312.165919 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -96.117 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -957.226772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.226772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.042367 (E_RNA) where: Base-Base interactions energy: -685.293 where: short stacking energy: -288.699 Base-Backbone interact. energy: 0.341 local terms energy: -276.090812 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -81.417 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -876.088340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.088340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.864349 (E_RNA) where: Base-Base interactions energy: -623.889 where: short stacking energy: -259.143 Base-Backbone interact. energy: 2.511 local terms energy: -259.486781 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -858.784937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.784937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.739281 (E_RNA) where: Base-Base interactions energy: -613.293 where: short stacking energy: -258.464 Base-Backbone interact. energy: 1.240 local terms energy: -254.685595 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -76.514 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -797.864818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.864818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.887218 (E_RNA) where: Base-Base interactions energy: -576.403 where: short stacking energy: -233.236 Base-Backbone interact. energy: 2.498 local terms energy: -237.981871 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 14.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1108.879380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.879380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.067484 (E_RNA) where: Base-Base interactions energy: -782.362 where: short stacking energy: -337.956 Base-Backbone interact. energy: 1.881 local terms energy: -331.586559 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -68.676 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -97.286 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1113.830214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.830214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.165301 (E_RNA) where: Base-Base interactions energy: -797.584 where: short stacking energy: -340.240 Base-Backbone interact. energy: -2.294 local terms energy: -317.287920 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: 3.335 (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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1094.327979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.327979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.542579 (E_RNA) where: Base-Base interactions energy: -769.568 where: short stacking energy: -336.425 Base-Backbone interact. energy: -0.770 local terms energy: -328.204583 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -98.067 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1045.432303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.432303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.813515 (E_RNA) where: Base-Base interactions energy: -749.129 where: short stacking energy: -321.176 Base-Backbone interact. energy: -0.973 local terms energy: -300.711904 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1041.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.089486 (E_RNA) where: Base-Base interactions energy: -738.497 where: short stacking energy: -299.365 Base-Backbone interact. energy: -1.324 local terms energy: -304.267775 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -87.731 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -987.189741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.189741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.676037 (E_RNA) where: Base-Base interactions energy: -691.338 where: short stacking energy: -293.951 Base-Backbone interact. energy: 0.878 local terms energy: -299.215696 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -92.430 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -977.609115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.609115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.448254 (E_RNA) where: Base-Base interactions energy: -664.163 where: short stacking energy: -280.610 Base-Backbone interact. energy: -1.875 local terms energy: -313.409640 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -87.682 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -881.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.411892 (E_RNA) where: Base-Base interactions energy: -634.079 where: short stacking energy: -248.807 Base-Backbone interact. energy: 1.466 local terms energy: -250.798449 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -852.530945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.530945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.595438 (E_RNA) where: Base-Base interactions energy: -595.846 where: short stacking energy: -250.338 Base-Backbone interact. energy: -0.560 local terms energy: -264.188797 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -76.624 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -838.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.160092 (E_RNA) where: Base-Base interactions energy: -582.803 where: short stacking energy: -230.763 Base-Backbone interact. energy: -1.495 local terms energy: -258.861826 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1113.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.924221 (E_RNA) where: Base-Base interactions energy: -792.306 where: short stacking energy: -350.147 Base-Backbone interact. energy: 0.157 local terms energy: -324.775022 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -99.089 Dist. restrs. and SS energy: 3.293 (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: 214 Temperature: 0.950000 Total energy: -1094.100925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.100925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.704950 (E_RNA) where: Base-Base interactions energy: -763.966 where: short stacking energy: -327.618 Base-Backbone interact. energy: -0.883 local terms energy: -333.856312 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -104.915 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1089.208800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.208800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.660737 (E_RNA) where: Base-Base interactions energy: -760.775 where: short stacking energy: -325.230 Base-Backbone interact. energy: -1.451 local terms energy: -330.434877 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -97.949 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1058.468162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.468162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.983740 (E_RNA) where: Base-Base interactions energy: -724.305 where: short stacking energy: -293.203 Base-Backbone interact. energy: -1.261 local terms energy: -334.417547 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -93.915 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1027.533605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.533605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.879526 (E_RNA) where: Base-Base interactions energy: -723.706 where: short stacking energy: -304.999 Base-Backbone interact. energy: 2.365 local terms energy: -308.538401 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: 2.346 (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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1009.014698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.014698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.546023 (E_RNA) where: Base-Base interactions energy: -707.071 where: short stacking energy: -296.920 Base-Backbone interact. energy: -0.826 local terms energy: -302.648377 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 1.531 (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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -954.675424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.675424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.156419 (E_RNA) where: Base-Base interactions energy: -673.856 where: short stacking energy: -278.999 Base-Backbone interact. energy: -1.092 local terms energy: -290.208216 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -81.167 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -892.115692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.115692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.263657 (E_RNA) where: Base-Base interactions energy: -641.568 where: short stacking energy: -263.185 Base-Backbone interact. energy: 1.543 local terms energy: -255.238944 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -832.005822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.005822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.926907 (E_RNA) where: Base-Base interactions energy: -591.550 where: short stacking energy: -259.316 Base-Backbone interact. energy: -0.685 local terms energy: -248.692136 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -857.792419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.792419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.556589 (E_RNA) where: Base-Base interactions energy: -616.402 where: short stacking energy: -244.207 Base-Backbone interact. energy: -0.271 local terms energy: -242.883107 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1109.965862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.965862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.434570 (E_RNA) where: Base-Base interactions energy: -781.304 where: short stacking energy: -333.516 Base-Backbone interact. energy: 0.254 local terms energy: -331.384263 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -95.809 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1099.806416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.806416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.040542 (E_RNA) where: Base-Base interactions energy: -773.758 where: short stacking energy: -333.922 Base-Backbone interact. energy: -1.627 local terms energy: -326.655061 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -101.046 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1100.741931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.741931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.652263 (E_RNA) where: Base-Base interactions energy: -765.559 where: short stacking energy: -319.621 Base-Backbone interact. energy: 0.398 local terms energy: -338.490896 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -102.667 Dist. restrs. and SS energy: 2.910 (S_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: 215 Temperature: 1.050000 Total energy: -1040.090023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.090023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.191801 (E_RNA) where: Base-Base interactions energy: -715.283 where: short stacking energy: -315.435 Base-Backbone interact. energy: -0.452 local terms energy: -327.456829 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -96.698 Dist. restrs. and SS energy: 3.102 (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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1030.814540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.734352 (E_RNA) where: Base-Base interactions energy: -726.751 where: short stacking energy: -319.060 Base-Backbone interact. energy: -1.507 local terms energy: -305.476225 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -98.315 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -986.467698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.467698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.681523 (E_RNA) where: Base-Base interactions energy: -675.492 where: short stacking energy: -277.242 Base-Backbone interact. energy: -1.388 local terms energy: -313.801637 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -91.747 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -981.250262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.250262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.554288 (E_RNA) where: Base-Base interactions energy: -693.877 where: short stacking energy: -293.659 Base-Backbone interact. energy: -1.481 local terms energy: -289.196297 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -87.284 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -925.485166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.485166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.828581 (E_RNA) where: Base-Base interactions energy: -676.203 where: short stacking energy: -266.755 Base-Backbone interact. energy: 5.783 local terms energy: -259.408314 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -75.786 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -792.213682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.213682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.660830 (E_RNA) where: Base-Base interactions energy: -563.485 where: short stacking energy: -237.657 Base-Backbone interact. energy: -0.281 local terms energy: -243.895336 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 15.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -872.284886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.284886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.281442 (E_RNA) where: Base-Base interactions energy: -604.825 where: short stacking energy: -237.464 Base-Backbone interact. energy: 0.062 local terms energy: -272.519098 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -73.695 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1135.077440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.077440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.065134 (E_RNA) where: Base-Base interactions energy: -786.637 where: short stacking energy: -319.678 Base-Backbone interact. energy: -0.654 local terms energy: -350.774568 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -71.378 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1094.869517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.869517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.198617 (E_RNA) where: Base-Base interactions energy: -769.022 where: short stacking energy: -318.257 Base-Backbone interact. energy: -0.428 local terms energy: -327.748536 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: 2.329 (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: 216 Temperature: 1.000000 Total energy: -1082.768886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.768886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.834818 (E_RNA) where: Base-Base interactions energy: -743.963 where: short stacking energy: -310.053 Base-Backbone interact. energy: 0.071 local terms energy: -339.942788 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1084.966335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.966335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.571871 (E_RNA) where: Base-Base interactions energy: -776.589 where: short stacking energy: -322.482 Base-Backbone interact. energy: -1.928 local terms energy: -309.054510 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1008.839126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.839126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.143619 (E_RNA) where: Base-Base interactions energy: -698.653 where: short stacking energy: -294.803 Base-Backbone interact. energy: -1.677 local terms energy: -313.814167 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -88.606 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1015.174996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.174996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.176079 (E_RNA) where: Base-Base interactions energy: -700.933 where: short stacking energy: -305.793 Base-Backbone interact. energy: -1.359 local terms energy: -318.884218 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -93.189 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -982.108860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.108860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.792576 (E_RNA) where: Base-Base interactions energy: -691.183 where: short stacking energy: -282.253 Base-Backbone interact. energy: -0.174 local terms energy: -295.436045 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -86.034 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -908.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.407149 (E_RNA) where: Base-Base interactions energy: -626.283 where: short stacking energy: -256.824 Base-Backbone interact. energy: -0.790 local terms energy: -285.333239 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 4.290 (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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -917.993336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.993336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.607481 (E_RNA) where: Base-Base interactions energy: -658.445 where: short stacking energy: -282.101 Base-Backbone interact. energy: -0.036 local terms energy: -263.127401 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -804.862838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.862838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.665520 (E_RNA) where: Base-Base interactions energy: -557.251 where: short stacking energy: -232.206 Base-Backbone interact. energy: -0.111 local terms energy: -256.302776 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1120.465356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.465356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.875833 (E_RNA) where: Base-Base interactions energy: -788.374 where: short stacking energy: -343.507 Base-Backbone interact. energy: -0.211 local terms energy: -335.290451 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -102.456 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1092.464774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.464774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.467249 (E_RNA) where: Base-Base interactions energy: -754.543 where: short stacking energy: -312.849 Base-Backbone interact. energy: -0.329 local terms energy: -338.595299 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -74.311 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -89.291 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1079.276951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.276951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.619504 (E_RNA) where: Base-Base interactions energy: -747.031 where: short stacking energy: -330.294 Base-Backbone interact. energy: -1.830 local terms energy: -330.758274 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -101.701 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1058.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.488820 (E_RNA) where: Base-Base interactions energy: -736.172 where: short stacking energy: -305.575 Base-Backbone interact. energy: -0.289 local terms energy: -325.027601 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -97.642 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -988.333258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.987640 (E_RNA) where: Base-Base interactions energy: -684.805 where: short stacking energy: -286.476 Base-Backbone interact. energy: 0.263 local terms energy: -308.445966 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -85.340 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. 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: -998.847977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.847977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.278088 (E_RNA) where: Base-Base interactions energy: -723.512 where: short stacking energy: -292.821 Base-Backbone interact. energy: -1.324 local terms energy: -275.442565 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -84.064 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -985.445909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.445909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.538226 (E_RNA) where: Base-Base interactions energy: -682.422 where: short stacking energy: -287.378 Base-Backbone interact. energy: -0.691 local terms energy: -308.425226 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -84.640 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -919.523674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.523674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.581464 (E_RNA) where: Base-Base interactions energy: -643.985 where: short stacking energy: -286.463 Base-Backbone interact. energy: 1.623 local terms energy: -285.219294 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -77.629 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -918.993650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.993650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.390894 (E_RNA) where: Base-Base interactions energy: -648.936 where: short stacking energy: -277.356 Base-Backbone interact. energy: 4.371 local terms energy: -277.825849 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -834.362198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.362198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.288979 (E_RNA) where: Base-Base interactions energy: -583.459 where: short stacking energy: -251.559 Base-Backbone interact. energy: -1.849 local terms energy: -255.981265 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1111.161547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.161547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.216097 (E_RNA) where: Base-Base interactions energy: -777.138 where: short stacking energy: -326.885 Base-Backbone interact. energy: -0.200 local terms energy: -336.877977 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -99.803 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1076.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.771476 (E_RNA) where: Base-Base interactions energy: -745.615 where: short stacking energy: -318.057 Base-Backbone interact. energy: 0.264 local terms energy: -333.420460 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -97.152 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1082.819082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.819082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.352861 (E_RNA) where: Base-Base interactions energy: -750.151 where: short stacking energy: -317.232 Base-Backbone interact. energy: -1.301 local terms energy: -334.901491 where: bonds (distance) C4'-P energy: -69.567 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1070.679683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.679683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.831804 (E_RNA) where: Base-Base interactions energy: -752.771 where: short stacking energy: -324.349 Base-Backbone interact. energy: -0.710 local terms energy: -320.350511 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -71.409 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -94.571 Dist. restrs. and SS energy: 3.152 (S_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: -1012.806229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.806229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.325422 (E_RNA) where: Base-Base interactions energy: -709.145 where: short stacking energy: -286.321 Base-Backbone interact. energy: -1.523 local terms energy: -302.658141 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -973.536564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.536564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.152898 (E_RNA) where: Base-Base interactions energy: -690.620 where: short stacking energy: -301.077 Base-Backbone interact. energy: -1.332 local terms energy: -285.201230 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -979.085499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.085499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.073225 (E_RNA) where: Base-Base interactions energy: -687.406 where: short stacking energy: -297.771 Base-Backbone interact. energy: -0.947 local terms energy: -293.719574 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -82.854 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -905.316925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.316925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.175216 (E_RNA) where: Base-Base interactions energy: -625.807 where: short stacking energy: -277.188 Base-Backbone interact. energy: -1.997 local terms energy: -284.371137 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -868.713536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.713536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.144973 (E_RNA) where: Base-Base interactions energy: -594.737 where: short stacking energy: -233.851 Base-Backbone interact. energy: 1.118 local terms energy: -278.525201 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 3.431 (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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -803.661511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.661511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.480168 (E_RNA) where: Base-Base interactions energy: -559.835 where: short stacking energy: -231.344 Base-Backbone interact. energy: -1.256 local terms energy: -253.389552 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1118.909600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.909600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.129261 (E_RNA) where: Base-Base interactions energy: -775.845 where: short stacking energy: -332.304 Base-Backbone interact. energy: -1.100 local terms energy: -345.184143 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -96.644 Dist. restrs. and SS energy: 3.220 (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: 219 Temperature: 0.950000 Total energy: -1104.363655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.363655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.807789 (E_RNA) where: Base-Base interactions energy: -767.111 where: short stacking energy: -314.997 Base-Backbone interact. energy: -1.159 local terms energy: -337.537399 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -95.993 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1074.826663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.826663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.199353 (E_RNA) where: Base-Base interactions energy: -765.541 where: short stacking energy: -332.780 Base-Backbone interact. energy: -0.519 local terms energy: -314.138627 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -101.050 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1037.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.063417 (E_RNA) where: Base-Base interactions energy: -724.975 where: short stacking energy: -306.022 Base-Backbone interact. energy: -1.452 local terms energy: -311.636406 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -96.163 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1042.790940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.790940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.743362 (E_RNA) where: Base-Base interactions energy: -735.063 where: short stacking energy: -309.106 Base-Backbone interact. energy: -1.139 local terms energy: -308.540929 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -92.968 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -974.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.303881 (E_RNA) where: Base-Base interactions energy: -679.853 where: short stacking energy: -284.840 Base-Backbone interact. energy: 1.200 local terms energy: -297.651403 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -964.673232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.673232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.078936 (E_RNA) where: Base-Base interactions energy: -693.630 where: short stacking energy: -286.887 Base-Backbone interact. energy: -0.968 local terms energy: -277.480641 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -87.151 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -885.193831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.193831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.367921 (E_RNA) where: Base-Base interactions energy: -619.920 where: short stacking energy: -264.343 Base-Backbone interact. energy: -0.619 local terms energy: -271.828736 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -72.338 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -849.664316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.664316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.342127 (E_RNA) where: Base-Base interactions energy: -614.107 where: short stacking energy: -266.166 Base-Backbone interact. energy: 6.114 local terms energy: -253.348876 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: 11.678 (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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -787.156663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.156663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.275744 (E_RNA) where: Base-Base interactions energy: -540.797 where: short stacking energy: -222.267 Base-Backbone interact. energy: -0.955 local terms energy: -252.523473 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 7.119 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1120.457147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.457147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.789401 (E_RNA) where: Base-Base interactions energy: -785.807 where: short stacking energy: -321.061 Base-Backbone interact. energy: 0.038 local terms energy: -335.021311 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -91.559 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1078.161784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.161784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.324511 (E_RNA) where: Base-Base interactions energy: -768.856 where: short stacking energy: -328.894 Base-Backbone interact. energy: -0.730 local terms energy: -309.738321 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -96.619 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1056.436197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.436197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.010194 (E_RNA) where: Base-Base interactions energy: -740.311 where: short stacking energy: -320.842 Base-Backbone interact. energy: -3.116 local terms energy: -313.583071 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1049.470220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.470220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.421127 (E_RNA) where: Base-Base interactions energy: -749.216 where: short stacking energy: -316.266 Base-Backbone interact. energy: -0.855 local terms energy: -304.350366 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -99.217 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1023.533804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.533804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.524007 (E_RNA) where: Base-Base interactions energy: -719.538 where: short stacking energy: -301.184 Base-Backbone interact. energy: 0.181 local terms energy: -307.166700 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 2.990 (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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1010.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.062275 (E_RNA) where: Base-Base interactions energy: -708.155 where: short stacking energy: -308.669 Base-Backbone interact. energy: -0.030 local terms energy: -303.877254 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -961.043816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.043816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.957553 (E_RNA) where: Base-Base interactions energy: -664.677 where: short stacking energy: -296.409 Base-Backbone interact. energy: -0.534 local terms energy: -299.747227 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -86.291 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -902.971571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.971571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.649504 (E_RNA) where: Base-Base interactions energy: -631.943 where: short stacking energy: -262.467 Base-Backbone interact. energy: -1.275 local terms energy: -274.431289 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 4.678 (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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -832.647529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.647529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.793755 (E_RNA) where: Base-Base interactions energy: -606.998 where: short stacking energy: -254.216 Base-Backbone interact. energy: -2.317 local terms energy: -233.478817 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 10.146 (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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -844.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.739317 (E_RNA) where: Base-Base interactions energy: -598.638 where: short stacking energy: -249.010 Base-Backbone interact. energy: -0.705 local terms energy: -251.396281 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1120.742509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.742509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.086215 (E_RNA) where: Base-Base interactions energy: -782.143 where: short stacking energy: -319.216 Base-Backbone interact. energy: -0.427 local terms energy: -339.516677 where: bonds (distance) C4'-P energy: -67.079 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1073.912349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.912349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.485721 (E_RNA) where: Base-Base interactions energy: -749.412 where: short stacking energy: -319.987 Base-Backbone interact. energy: -0.650 local terms energy: -324.423374 where: bonds (distance) C4'-P energy: -63.900 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -94.956 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1081.469489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.469489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.229057 (E_RNA) where: Base-Base interactions energy: -753.604 where: short stacking energy: -316.714 Base-Backbone interact. energy: 0.566 local terms energy: -329.190731 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -98.685 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1042.155050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.155050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.801000 (E_RNA) where: Base-Base interactions energy: -726.514 where: short stacking energy: -311.373 Base-Backbone interact. energy: -0.950 local terms energy: -317.336692 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -93.339 Dist. restrs. and SS energy: 2.646 (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: 221 Temperature: 1.100000 Total energy: -1032.559043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.559043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.027898 (E_RNA) where: Base-Base interactions energy: -729.461 where: short stacking energy: -298.116 Base-Backbone interact. energy: -0.436 local terms energy: -307.130938 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -85.142 Dist. restrs. and SS energy: 4.469 (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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -932.039037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.830291 (E_RNA) where: Base-Base interactions energy: -635.307 where: short stacking energy: -265.325 Base-Backbone interact. energy: -1.447 local terms energy: -297.076166 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -80.339 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1004.336877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.336877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.172949 (E_RNA) where: Base-Base interactions energy: -718.782 where: short stacking energy: -298.445 Base-Backbone interact. energy: 1.152 local terms energy: -290.542537 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -89.072 Dist. restrs. and SS energy: 3.836 (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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -899.555162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.555162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.260721 (E_RNA) where: Base-Base interactions energy: -629.347 where: short stacking energy: -261.761 Base-Backbone interact. energy: -1.222 local terms energy: -271.691685 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -77.111 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -854.360746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.360746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.388481 (E_RNA) where: Base-Base interactions energy: -613.295 where: short stacking energy: -250.151 Base-Backbone interact. energy: -1.451 local terms energy: -247.642746 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 8.028 (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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -814.654436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.654436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.086449 (E_RNA) where: Base-Base interactions energy: -558.168 where: short stacking energy: -230.446 Base-Backbone interact. energy: 0.103 local terms energy: -264.022035 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 7.432 (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: 222 Temperature: 0.900000 Total energy: -1128.232897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.232897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.868978 (E_RNA) where: Base-Base interactions energy: -784.022 where: short stacking energy: -332.702 Base-Backbone interact. energy: -0.755 local terms energy: -345.091993 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -58.993 tors. eta vs tors. theta energy: -95.326 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1088.263732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.263732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.722077 (E_RNA) where: Base-Base interactions energy: -764.425 where: short stacking energy: -329.633 Base-Backbone interact. energy: -0.788 local terms energy: -324.509082 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -92.213 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1050.324392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.324392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.205633 (E_RNA) where: Base-Base interactions energy: -742.253 where: short stacking energy: -312.978 Base-Backbone interact. energy: -0.088 local terms energy: -311.864523 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -89.124 Dist. restrs. and SS energy: 3.881 (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: 222 Temperature: 1.050000 Total energy: -1047.895009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.895009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.149405 (E_RNA) where: Base-Base interactions energy: -726.190 where: short stacking energy: -311.604 Base-Backbone interact. energy: -1.181 local terms energy: -322.777908 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1024.992268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.992268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.497958 (E_RNA) where: Base-Base interactions energy: -720.496 where: short stacking energy: -316.918 Base-Backbone interact. energy: 0.174 local terms energy: -305.175685 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -92.803 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -959.019667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.019667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.538935 (E_RNA) where: Base-Base interactions energy: -661.117 where: short stacking energy: -272.785 Base-Backbone interact. energy: -2.290 local terms energy: -299.132383 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -988.583204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.583204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.280431 (E_RNA) where: Base-Base interactions energy: -695.713 where: short stacking energy: -281.143 Base-Backbone interact. energy: -1.557 local terms energy: -295.009615 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -897.371270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.371270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.112550 (E_RNA) where: Base-Base interactions energy: -643.578 where: short stacking energy: -265.215 Base-Backbone interact. energy: -1.414 local terms energy: -259.121108 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -862.613440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.613440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.875846 (E_RNA) where: Base-Base interactions energy: -596.751 where: short stacking energy: -238.429 Base-Backbone interact. energy: 1.335 local terms energy: -273.460561 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -65.562 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -822.134786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.134786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.965563 (E_RNA) where: Base-Base interactions energy: -580.964 where: short stacking energy: -237.984 Base-Backbone interact. energy: -0.271 local terms energy: -249.730156 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1120.797384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.797384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.526741 (E_RNA) where: Base-Base interactions energy: -797.545 where: short stacking energy: -316.889 Base-Backbone interact. energy: 0.137 local terms energy: -324.118469 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1077.283620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.283620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.352906 (E_RNA) where: Base-Base interactions energy: -745.612 where: short stacking energy: -322.050 Base-Backbone interact. energy: -1.150 local terms energy: -331.591150 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1049.621721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.621721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.638437 (E_RNA) where: Base-Base interactions energy: -734.295 where: short stacking energy: -327.871 Base-Backbone interact. energy: 0.537 local terms energy: -320.880190 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -97.359 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1030.985395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.970085 (E_RNA) where: Base-Base interactions energy: -733.588 where: short stacking energy: -303.606 Base-Backbone interact. energy: 0.887 local terms energy: -300.268900 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -83.283 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1033.215501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.215501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.405536 (E_RNA) where: Base-Base interactions energy: -740.233 where: short stacking energy: -326.030 Base-Backbone interact. energy: 0.468 local terms energy: -294.640752 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1009.832338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.832338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.099716 (E_RNA) where: Base-Base interactions energy: -709.952 where: short stacking energy: -292.520 Base-Backbone interact. energy: -2.464 local terms energy: -299.683427 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -92.980 Dist. restrs. and SS energy: 2.267 (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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -957.919667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.919667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.452280 (E_RNA) where: Base-Base interactions energy: -681.459 where: short stacking energy: -292.051 Base-Backbone interact. energy: -1.029 local terms energy: -281.963893 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: 6.533 (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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -919.453052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.453052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.638941 (E_RNA) where: Base-Base interactions energy: -648.843 where: short stacking energy: -279.809 Base-Backbone interact. energy: 2.473 local terms energy: -281.269037 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -887.196726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.196726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.032756 (E_RNA) where: Base-Base interactions energy: -633.512 where: short stacking energy: -255.669 Base-Backbone interact. energy: 0.851 local terms energy: -261.371828 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -812.673451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.673451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.203035 (E_RNA) where: Base-Base interactions energy: -564.688 where: short stacking energy: -224.852 Base-Backbone interact. energy: -0.604 local terms energy: -256.910523 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -72.256 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1143.449701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.449701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.477971 (E_RNA) where: Base-Base interactions energy: -802.920 where: short stacking energy: -349.182 Base-Backbone interact. energy: -3.140 local terms energy: -338.418407 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -98.712 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1095.964870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.964870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.829598 (E_RNA) where: Base-Base interactions energy: -753.172 where: short stacking energy: -324.627 Base-Backbone interact. energy: -0.002 local terms energy: -345.656090 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1066.903668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.903668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.163099 (E_RNA) where: Base-Base interactions energy: -742.395 where: short stacking energy: -307.397 Base-Backbone interact. energy: 0.361 local terms energy: -327.129310 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -91.844 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: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1042.211619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.211619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.161098 (E_RNA) where: Base-Base interactions energy: -729.667 where: short stacking energy: -317.920 Base-Backbone interact. energy: -0.714 local terms energy: -315.780299 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -95.793 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1019.636634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.636634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.567036 (E_RNA) where: Base-Base interactions energy: -723.912 where: short stacking energy: -306.256 Base-Backbone interact. energy: -1.268 local terms energy: -297.386824 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -91.128 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -992.883022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.883022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.064829 (E_RNA) where: Base-Base interactions energy: -698.003 where: short stacking energy: -286.258 Base-Backbone interact. energy: -0.416 local terms energy: -296.645061 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -87.210 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -955.498686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.498686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.999580 (E_RNA) where: Base-Base interactions energy: -673.682 where: short stacking energy: -274.293 Base-Backbone interact. energy: -1.367 local terms energy: -282.951201 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -894.714809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.714809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.831678 (E_RNA) where: Base-Base interactions energy: -624.055 where: short stacking energy: -257.574 Base-Backbone interact. energy: -0.371 local terms energy: -279.405905 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 9.117 (S_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: 224 Temperature: 1.300000 Total energy: -875.365861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.365861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.445654 (E_RNA) where: Base-Base interactions energy: -592.870 where: short stacking energy: -238.041 Base-Backbone interact. energy: 1.810 local terms energy: -292.385641 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -858.192868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.192868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.869479 (E_RNA) where: Base-Base interactions energy: -604.667 where: short stacking energy: -241.948 Base-Backbone interact. energy: 0.294 local terms energy: -258.497140 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -69.137 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1122.684098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.684098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.480555 (E_RNA) where: Base-Base interactions energy: -789.910 where: short stacking energy: -326.701 Base-Backbone interact. energy: -0.066 local terms energy: -333.504854 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -96.909 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1098.133469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.133469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.901843 (E_RNA) where: Base-Base interactions energy: -761.054 where: short stacking energy: -330.476 Base-Backbone interact. energy: -0.284 local terms energy: -337.563415 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -96.321 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1074.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.624025 (E_RNA) where: Base-Base interactions energy: -748.160 where: short stacking energy: -317.482 Base-Backbone interact. energy: -0.873 local terms energy: -328.590705 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -96.129 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1049.024125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.024125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.423262 (E_RNA) where: Base-Base interactions energy: -737.079 where: short stacking energy: -304.379 Base-Backbone interact. energy: -0.442 local terms energy: -314.902601 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -87.681 Dist. restrs. and SS energy: 3.399 (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: 225 Temperature: 1.100000 Total energy: -1037.510599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.510599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.812314 (E_RNA) where: Base-Base interactions energy: -754.999 where: short stacking energy: -312.161 Base-Backbone interact. energy: -0.487 local terms energy: -285.326357 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1006.774055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.774055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.517348 (E_RNA) where: Base-Base interactions energy: -720.165 where: short stacking energy: -309.874 Base-Backbone interact. energy: -0.499 local terms energy: -290.852978 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -86.940 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -936.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.923213 (E_RNA) where: Base-Base interactions energy: -656.281 where: short stacking energy: -277.927 Base-Backbone interact. energy: -0.634 local terms energy: -292.007553 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: 12.213 (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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -893.798742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.798742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.675183 (E_RNA) where: Base-Base interactions energy: -620.564 where: short stacking energy: -256.805 Base-Backbone interact. energy: -1.254 local terms energy: -276.857471 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -947.274158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.274158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.023067 (E_RNA) where: Base-Base interactions energy: -671.069 where: short stacking energy: -281.295 Base-Backbone interact. energy: -0.457 local terms energy: -279.496863 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -93.549 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -810.910278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.910278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.632191 (E_RNA) where: Base-Base interactions energy: -562.314 where: short stacking energy: -241.241 Base-Backbone interact. energy: 7.913 local terms energy: -269.230964 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 12.722 (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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1153.140767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.625181 (E_RNA) where: Base-Base interactions energy: -803.130 where: short stacking energy: -337.556 Base-Backbone interact. energy: -0.913 local terms energy: -351.581699 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -98.443 Dist. restrs. and SS energy: 2.484 (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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1102.565936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.565936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.528731 (E_RNA) where: Base-Base interactions energy: -768.754 where: short stacking energy: -319.860 Base-Backbone interact. energy: -0.066 local terms energy: -334.708652 where: bonds (distance) C4'-P energy: -62.534 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -94.342 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1073.692000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.692000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.024065 (E_RNA) where: Base-Base interactions energy: -740.367 where: short stacking energy: -322.072 Base-Backbone interact. energy: -1.003 local terms energy: -335.653575 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1044.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.450809 (E_RNA) where: Base-Base interactions energy: -724.736 where: short stacking energy: -301.776 Base-Backbone interact. energy: -0.550 local terms energy: -321.164675 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1055.831179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.831179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.348879 (E_RNA) where: Base-Base interactions energy: -729.678 where: short stacking energy: -301.645 Base-Backbone interact. energy: -1.393 local terms energy: -327.278521 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -91.254 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1026.353661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.353661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.329215 (E_RNA) where: Base-Base interactions energy: -724.649 where: short stacking energy: -282.157 Base-Backbone interact. energy: 1.070 local terms energy: -304.750733 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -88.868 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -925.190872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.190872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.614382 (E_RNA) where: Base-Base interactions energy: -644.803 where: short stacking energy: -268.887 Base-Backbone interact. energy: -0.328 local terms energy: -287.482870 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -886.358666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.358666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.020827 (E_RNA) where: Base-Base interactions energy: -626.289 where: short stacking energy: -269.554 Base-Backbone interact. energy: -0.725 local terms energy: -265.007693 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -923.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.387230 (E_RNA) where: Base-Base interactions energy: -657.451 where: short stacking energy: -270.230 Base-Backbone interact. energy: -1.203 local terms energy: -268.733223 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -82.854 Dist. restrs. and SS energy: 3.902 (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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -776.934930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.934930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.516235 (E_RNA) where: Base-Base interactions energy: -534.641 where: short stacking energy: -229.354 Base-Backbone interact. energy: -0.702 local terms energy: -256.173416 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -60.214 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1138.170773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.170773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.685935 (E_RNA) where: Base-Base interactions energy: -798.117 where: short stacking energy: -324.885 Base-Backbone interact. energy: 2.898 local terms energy: -344.467528 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -101.588 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1072.609270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.609270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.833594 (E_RNA) where: Base-Base interactions energy: -759.536 where: short stacking energy: -317.360 Base-Backbone interact. energy: -0.840 local terms energy: -314.457618 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -67.436 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1052.911084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.911084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.972720 (E_RNA) where: Base-Base interactions energy: -745.160 where: short stacking energy: -311.220 Base-Backbone interact. energy: -0.573 local terms energy: -309.239684 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -69.022 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1055.049511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.049511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.392495 (E_RNA) where: Base-Base interactions energy: -754.336 where: short stacking energy: -315.938 Base-Backbone interact. energy: 1.196 local terms energy: -303.252650 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -87.408 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1052.737537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.737537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.481809 (E_RNA) where: Base-Base interactions energy: -738.270 where: short stacking energy: -312.491 Base-Backbone interact. energy: 0.582 local terms energy: -317.793610 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -97.725 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -984.032305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.032305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.393312 (E_RNA) where: Base-Base interactions energy: -673.794 where: short stacking energy: -269.832 Base-Backbone interact. energy: -2.266 local terms energy: -309.333564 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -90.368 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -933.080709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.080709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.711264 (E_RNA) where: Base-Base interactions energy: -661.334 where: short stacking energy: -255.759 Base-Backbone interact. energy: 3.948 local terms energy: -280.324786 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: 4.631 (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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -933.364855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.364855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.724751 (E_RNA) where: Base-Base interactions energy: -668.591 where: short stacking energy: -287.672 Base-Backbone interact. energy: 2.103 local terms energy: -271.236234 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -875.541724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.414683 (E_RNA) where: Base-Base interactions energy: -625.881 where: short stacking energy: -247.608 Base-Backbone interact. energy: 0.923 local terms energy: -254.456134 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -838.544444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.544444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.018737 (E_RNA) where: Base-Base interactions energy: -589.011 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.388 local terms energy: -255.620304 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -67.031 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1148.791086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.791086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.015922 (E_RNA) where: Base-Base interactions energy: -812.380 where: short stacking energy: -339.939 Base-Backbone interact. energy: -0.463 local terms energy: -338.173374 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1071.414251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.414251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.726212 (E_RNA) where: Base-Base interactions energy: -742.747 where: short stacking energy: -314.903 Base-Backbone interact. energy: -0.801 local terms energy: -331.177532 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -96.625 Dist. restrs. and SS energy: 3.312 (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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1074.655439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.655439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.884612 (E_RNA) where: Base-Base interactions energy: -747.017 where: short stacking energy: -323.872 Base-Backbone interact. energy: -2.280 local terms energy: -326.586857 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -90.886 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1038.045903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.045903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.521207 (E_RNA) where: Base-Base interactions energy: -733.365 where: short stacking energy: -316.307 Base-Backbone interact. energy: 0.255 local terms energy: -307.410642 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -91.107 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1038.523513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.523513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.311123 (E_RNA) where: Base-Base interactions energy: -725.667 where: short stacking energy: -311.459 Base-Backbone interact. energy: -0.876 local terms energy: -313.767542 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -98.250 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1002.321262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.321262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.277995 (E_RNA) where: Base-Base interactions energy: -691.668 where: short stacking energy: -271.362 Base-Backbone interact. energy: -0.980 local terms energy: -310.630424 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -969.036986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.036986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.244562 (E_RNA) where: Base-Base interactions energy: -672.065 where: short stacking energy: -291.381 Base-Backbone interact. energy: 0.391 local terms energy: -302.571041 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: 5.208 (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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -907.176438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.176438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.217549 (E_RNA) where: Base-Base interactions energy: -656.333 where: short stacking energy: -267.526 Base-Backbone interact. energy: -1.564 local terms energy: -254.320811 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -856.722030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.722030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.584350 (E_RNA) where: Base-Base interactions energy: -607.769 where: short stacking energy: -260.409 Base-Backbone interact. energy: 0.278 local terms energy: -264.092957 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: 14.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -858.340955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.340955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.631123 (E_RNA) where: Base-Base interactions energy: -614.305 where: short stacking energy: -246.026 Base-Backbone interact. energy: 0.238 local terms energy: -250.564476 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -68.274 Dist. restrs. and SS energy: 6.290 (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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1144.828347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.828347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.692490 (E_RNA) where: Base-Base interactions energy: -809.044 where: short stacking energy: -337.250 Base-Backbone interact. energy: -0.250 local terms energy: -338.398066 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -94.341 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1073.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.965449 (E_RNA) where: Base-Base interactions energy: -749.023 where: short stacking energy: -329.707 Base-Backbone interact. energy: -1.771 local terms energy: -327.171234 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -97.552 Dist. restrs. and SS energy: 3.967 (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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1086.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.117946 (E_RNA) where: Base-Base interactions energy: -757.349 where: short stacking energy: -315.317 Base-Backbone interact. energy: -0.732 local terms energy: -329.037182 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -89.133 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1043.557429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.557429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.122098 (E_RNA) where: Base-Base interactions energy: -740.180 where: short stacking energy: -304.141 Base-Backbone interact. energy: -1.284 local terms energy: -304.658897 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -68.225 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1056.314916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.314916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.203076 (E_RNA) where: Base-Base interactions energy: -741.969 where: short stacking energy: -299.328 Base-Backbone interact. energy: 2.924 local terms energy: -320.158115 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -88.398 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1027.313464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.313464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.911737 (E_RNA) where: Base-Base interactions energy: -738.274 where: short stacking energy: -313.079 Base-Backbone interact. energy: 2.126 local terms energy: -291.764185 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -91.367 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -961.923775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.923775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.740327 (E_RNA) where: Base-Base interactions energy: -673.190 where: short stacking energy: -290.071 Base-Backbone interact. energy: 0.210 local terms energy: -292.760115 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: 3.817 (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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -922.254488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.254488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.834244 (E_RNA) where: Base-Base interactions energy: -636.758 where: short stacking energy: -263.906 Base-Backbone interact. energy: -2.138 local terms energy: -291.938714 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -47.222 tors. eta vs tors. theta energy: -84.767 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -872.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.409344 (E_RNA) where: Base-Base interactions energy: -613.150 where: short stacking energy: -255.849 Base-Backbone interact. energy: -1.115 local terms energy: -269.144878 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -836.278990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.278990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.845057 (E_RNA) where: Base-Base interactions energy: -581.707 where: short stacking energy: -235.830 Base-Backbone interact. energy: -0.339 local terms energy: -261.799084 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1126.045982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.045982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.427827 (E_RNA) where: Base-Base interactions energy: -798.806 where: short stacking energy: -353.181 Base-Backbone interact. energy: -1.098 local terms energy: -330.523583 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -97.276 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1096.375377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.375377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.083333 (E_RNA) where: Base-Base interactions energy: -766.647 where: short stacking energy: -333.962 Base-Backbone interact. energy: -1.036 local terms energy: -333.400391 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -68.715 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1085.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.582541 (E_RNA) where: Base-Base interactions energy: -758.165 where: short stacking energy: -316.522 Base-Backbone interact. energy: -1.045 local terms energy: -327.372388 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1050.526057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.526057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.161230 (E_RNA) where: Base-Base interactions energy: -731.535 where: short stacking energy: -310.643 Base-Backbone interact. energy: -2.040 local terms energy: -319.585708 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1014.708404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.708404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.893915 (E_RNA) where: Base-Base interactions energy: -722.753 where: short stacking energy: -292.297 Base-Backbone interact. energy: -1.218 local terms energy: -292.923082 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -993.798342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.798342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.647680 (E_RNA) where: Base-Base interactions energy: -705.746 where: short stacking energy: -283.895 Base-Backbone interact. energy: -1.296 local terms energy: -288.605311 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -955.816866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.816866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.305039 (E_RNA) where: Base-Base interactions energy: -677.203 where: short stacking energy: -296.916 Base-Backbone interact. energy: -0.476 local terms energy: -288.626256 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -86.530 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -902.188503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.188503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.477657 (E_RNA) where: Base-Base interactions energy: -645.102 where: short stacking energy: -262.259 Base-Backbone interact. energy: -0.416 local terms energy: -261.959156 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -876.216186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.216186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.183696 (E_RNA) where: Base-Base interactions energy: -614.210 where: short stacking energy: -271.532 Base-Backbone interact. energy: -1.808 local terms energy: -279.166271 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -90.846 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -804.679994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.679994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.705262 (E_RNA) where: Base-Base interactions energy: -580.083 where: short stacking energy: -222.815 Base-Backbone interact. energy: -0.300 local terms energy: -229.322842 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1142.128936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.128936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.534561 (E_RNA) where: Base-Base interactions energy: -809.010 where: short stacking energy: -342.257 Base-Backbone interact. energy: -1.212 local terms energy: -334.312184 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1092.305569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.305569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.854137 (E_RNA) where: Base-Base interactions energy: -752.222 where: short stacking energy: -330.620 Base-Backbone interact. energy: -0.705 local terms energy: -339.927567 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1068.555634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.555634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.090811 (E_RNA) where: Base-Base interactions energy: -741.522 where: short stacking energy: -313.495 Base-Backbone interact. energy: 1.010 local terms energy: -331.578722 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: 3.535 (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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1051.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.272175 (E_RNA) where: Base-Base interactions energy: -731.274 where: short stacking energy: -320.270 Base-Backbone interact. energy: 0.545 local terms energy: -323.543801 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -99.015 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1019.699915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.699915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.865570 (E_RNA) where: Base-Base interactions energy: -716.161 where: short stacking energy: -302.447 Base-Backbone interact. energy: -1.063 local terms energy: -303.642035 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -969.832154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.832154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.708006 (E_RNA) where: Base-Base interactions energy: -672.979 where: short stacking energy: -281.131 Base-Backbone interact. energy: -1.476 local terms energy: -297.253465 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -90.736 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -980.710597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.710597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.146502 (E_RNA) where: Base-Base interactions energy: -705.079 where: short stacking energy: -290.094 Base-Backbone interact. energy: -1.008 local terms energy: -276.059386 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -81.445 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -937.822697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.822697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.042357 (E_RNA) where: Base-Base interactions energy: -669.852 where: short stacking energy: -279.395 Base-Backbone interact. energy: -0.028 local terms energy: -271.162583 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 3.220 (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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -912.434512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.434512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.942947 (E_RNA) where: Base-Base interactions energy: -655.612 where: short stacking energy: -274.626 Base-Backbone interact. energy: -1.134 local terms energy: -260.197216 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -841.279319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.279319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.276072 (E_RNA) where: Base-Base interactions energy: -588.459 where: short stacking energy: -238.806 Base-Backbone interact. energy: -0.022 local terms energy: -257.794641 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -70.548 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1140.903284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.903284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.365459 (E_RNA) where: Base-Base interactions energy: -797.977 where: short stacking energy: -340.270 Base-Backbone interact. energy: -2.490 local terms energy: -342.897740 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -103.870 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1093.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.924747 (E_RNA) where: Base-Base interactions energy: -760.037 where: short stacking energy: -320.901 Base-Backbone interact. energy: 0.459 local terms energy: -335.346355 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1094.434323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.434323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.943822 (E_RNA) where: Base-Base interactions energy: -764.510 where: short stacking energy: -333.778 Base-Backbone interact. energy: -0.481 local terms energy: -329.952818 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -96.526 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1041.309107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.309107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.044377 (E_RNA) where: Base-Base interactions energy: -726.257 where: short stacking energy: -302.428 Base-Backbone interact. energy: -0.600 local terms energy: -318.187534 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -71.390 flat angles P-C4'-P energy: -53.815 tors. eta vs tors. theta energy: -85.582 Dist. restrs. and SS energy: 3.735 (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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1024.486201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.486201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.209246 (E_RNA) where: Base-Base interactions energy: -714.442 where: short stacking energy: -301.748 Base-Backbone interact. energy: -1.147 local terms energy: -309.619945 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -996.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.893455 (E_RNA) where: Base-Base interactions energy: -708.851 where: short stacking energy: -303.287 Base-Backbone interact. energy: 0.817 local terms energy: -290.860062 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -91.975 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1003.248044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.248044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.298793 (E_RNA) where: Base-Base interactions energy: -706.656 where: short stacking energy: -299.170 Base-Backbone interact. energy: -0.995 local terms energy: -297.647727 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -82.905 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -895.684524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.684524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.232379 (E_RNA) where: Base-Base interactions energy: -623.876 where: short stacking energy: -270.829 Base-Backbone interact. energy: -0.341 local terms energy: -274.015948 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -844.711917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.711917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.454241 (E_RNA) where: Base-Base interactions energy: -596.710 where: short stacking energy: -247.346 Base-Backbone interact. energy: 1.255 local terms energy: -252.999115 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -868.594143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.594143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.513257 (E_RNA) where: Base-Base interactions energy: -617.029 where: short stacking energy: -276.688 Base-Backbone interact. energy: 0.884 local terms energy: -260.368369 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1151.891894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.891894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.960794 (E_RNA) where: Base-Base interactions energy: -814.449 where: short stacking energy: -340.939 Base-Backbone interact. energy: -2.175 local terms energy: -338.336256 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1119.607818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.473651 (E_RNA) where: Base-Base interactions energy: -777.052 where: short stacking energy: -331.409 Base-Backbone interact. energy: -1.247 local terms energy: -344.174325 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -98.299 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1079.750859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.750859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.634389 (E_RNA) where: Base-Base interactions energy: -770.494 where: short stacking energy: -332.828 Base-Backbone interact. energy: 5.935 local terms energy: -316.075310 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1045.924131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.924131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.782950 (E_RNA) where: Base-Base interactions energy: -748.951 where: short stacking energy: -316.383 Base-Backbone interact. energy: 0.120 local terms energy: -299.952236 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: 2.859 (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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1020.572879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.572879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.000317 (E_RNA) where: Base-Base interactions energy: -722.234 where: short stacking energy: -284.162 Base-Backbone interact. energy: 0.786 local terms energy: -300.552047 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -84.796 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -977.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.271101 (E_RNA) where: Base-Base interactions energy: -693.832 where: short stacking energy: -292.993 Base-Backbone interact. energy: -0.124 local terms energy: -287.315493 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -79.959 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -972.989995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.989995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.657746 (E_RNA) where: Base-Base interactions energy: -697.667 where: short stacking energy: -298.953 Base-Backbone interact. energy: 2.844 local terms energy: -280.834110 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -912.629794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.629794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.336922 (E_RNA) where: Base-Base interactions energy: -639.578 where: short stacking energy: -270.925 Base-Backbone interact. energy: -1.075 local terms energy: -277.683892 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -84.691 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -896.338374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.338374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.716092 (E_RNA) where: Base-Base interactions energy: -616.032 where: short stacking energy: -265.067 Base-Backbone interact. energy: 1.040 local terms energy: -286.724441 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -891.720914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.720914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.287552 (E_RNA) where: Base-Base interactions energy: -635.877 where: short stacking energy: -256.186 Base-Backbone interact. energy: -0.335 local terms energy: -262.075502 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1146.241947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.241947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.884774 (E_RNA) where: Base-Base interactions energy: -794.486 where: short stacking energy: -330.594 Base-Backbone interact. energy: -1.928 local terms energy: -352.470644 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -104.195 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1106.494338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.494338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.187192 (E_RNA) where: Base-Base interactions energy: -767.681 where: short stacking energy: -336.591 Base-Backbone interact. energy: -1.854 local terms energy: -339.652792 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -105.961 Dist. restrs. and SS energy: 2.693 (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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1058.383498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.383498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.979982 (E_RNA) where: Base-Base interactions energy: -740.614 where: short stacking energy: -307.886 Base-Backbone interact. energy: 0.064 local terms energy: -323.429977 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -99.636 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1048.112945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.112945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.024131 (E_RNA) where: Base-Base interactions energy: -733.359 where: short stacking energy: -310.708 Base-Backbone interact. energy: -1.074 local terms energy: -315.591080 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -90.520 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1019.408394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.408394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.712602 (E_RNA) where: Base-Base interactions energy: -721.962 where: short stacking energy: -301.226 Base-Backbone interact. energy: -1.562 local terms energy: -297.188416 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -86.588 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -983.656192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.656192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.511414 (E_RNA) where: Base-Base interactions energy: -686.181 where: short stacking energy: -293.717 Base-Backbone interact. energy: -0.023 local terms energy: -299.307182 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -909.928283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.928283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.693539 (E_RNA) where: Base-Base interactions energy: -637.458 where: short stacking energy: -255.528 Base-Backbone interact. energy: -1.032 local terms energy: -278.204233 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -951.534120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.534120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.335165 (E_RNA) where: Base-Base interactions energy: -695.290 where: short stacking energy: -278.005 Base-Backbone interact. energy: -1.008 local terms energy: -257.037321 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -897.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.583298 (E_RNA) where: Base-Base interactions energy: -628.000 where: short stacking energy: -258.733 Base-Backbone interact. energy: 0.152 local terms energy: -271.734784 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -870.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.889309 (E_RNA) where: Base-Base interactions energy: -625.171 where: short stacking energy: -256.976 Base-Backbone interact. energy: 0.705 local terms energy: -253.422506 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1134.852623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.852623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.322096 (E_RNA) where: Base-Base interactions energy: -779.525 where: short stacking energy: -339.724 Base-Backbone interact. energy: -0.283 local terms energy: -358.514564 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -100.950 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1093.791217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.791217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.957923 (E_RNA) where: Base-Base interactions energy: -764.241 where: short stacking energy: -327.835 Base-Backbone interact. energy: -1.040 local terms energy: -331.677377 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -92.936 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1088.835711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.835711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.714863 (E_RNA) where: Base-Base interactions energy: -765.572 where: short stacking energy: -331.309 Base-Backbone interact. energy: -1.016 local terms energy: -327.126663 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -98.170 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1064.416479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.416479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.879597 (E_RNA) where: Base-Base interactions energy: -733.845 where: short stacking energy: -305.763 Base-Backbone interact. energy: 0.493 local terms energy: -332.528095 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -94.309 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1006.354489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.354489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.223651 (E_RNA) where: Base-Base interactions energy: -691.004 where: short stacking energy: -270.115 Base-Backbone interact. energy: -0.878 local terms energy: -316.341285 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -974.829727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.829727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.747254 (E_RNA) where: Base-Base interactions energy: -675.375 where: short stacking energy: -273.711 Base-Backbone interact. energy: -1.156 local terms energy: -300.216494 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -923.912543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.912543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.268883 (E_RNA) where: Base-Base interactions energy: -629.716 where: short stacking energy: -272.089 Base-Backbone interact. energy: -0.805 local terms energy: -304.748068 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -924.650122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.650122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.838078 (E_RNA) where: Base-Base interactions energy: -646.117 where: short stacking energy: -279.450 Base-Backbone interact. energy: -0.691 local terms energy: -282.029543 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -81.368 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -940.119140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.119140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.954160 (E_RNA) where: Base-Base interactions energy: -671.815 where: short stacking energy: -265.270 Base-Backbone interact. energy: 3.321 local terms energy: -272.460354 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -880.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.456714 (E_RNA) where: Base-Base interactions energy: -636.325 where: short stacking energy: -267.069 Base-Backbone interact. energy: 1.273 local terms energy: -250.405418 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 4.860 (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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1135.506548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.506548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.186057 (E_RNA) where: Base-Base interactions energy: -789.434 where: short stacking energy: -334.759 Base-Backbone interact. energy: -0.870 local terms energy: -348.881816 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -103.308 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1083.555159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.555159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.119415 (E_RNA) where: Base-Base interactions energy: -752.561 where: short stacking energy: -312.124 Base-Backbone interact. energy: 0.072 local terms energy: -333.630655 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -96.766 Dist. restrs. and SS energy: 2.564 (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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1098.790061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.954709 (E_RNA) where: Base-Base interactions energy: -781.346 where: short stacking energy: -317.225 Base-Backbone interact. energy: 2.333 local terms energy: -321.941704 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -101.131 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1079.012847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.012847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.263592 (E_RNA) where: Base-Base interactions energy: -749.825 where: short stacking energy: -308.956 Base-Backbone interact. energy: -0.434 local terms energy: -332.004610 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -96.523 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1017.612489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.612489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.767458 (E_RNA) where: Base-Base interactions energy: -729.929 where: short stacking energy: -294.896 Base-Backbone interact. energy: 1.207 local terms energy: -290.045390 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -83.461 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -975.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.632865 (E_RNA) where: Base-Base interactions energy: -685.243 where: short stacking energy: -269.734 Base-Backbone interact. energy: 2.267 local terms energy: -295.656929 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -971.287036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.287036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.686668 (E_RNA) where: Base-Base interactions energy: -669.595 where: short stacking energy: -285.695 Base-Backbone interact. energy: 0.387 local terms energy: -303.478969 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -94.689 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -873.158109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.158109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.560176 (E_RNA) where: Base-Base interactions energy: -623.396 where: short stacking energy: -258.749 Base-Backbone interact. energy: 0.657 local terms energy: -261.821718 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -71.324 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -912.223383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.223383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.864836 (E_RNA) where: Base-Base interactions energy: -654.174 where: short stacking energy: -270.767 Base-Backbone interact. energy: -0.658 local terms energy: -261.033333 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -855.807941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.807941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.388580 (E_RNA) where: Base-Base interactions energy: -608.209 where: short stacking energy: -245.492 Base-Backbone interact. energy: 0.056 local terms energy: -254.235291 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -72.830 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1131.422318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.422318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.270713 (E_RNA) where: Base-Base interactions energy: -790.564 where: short stacking energy: -329.651 Base-Backbone interact. energy: -0.798 local terms energy: -340.908101 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -94.238 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1117.568775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.568775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.393002 (E_RNA) where: Base-Base interactions energy: -804.788 where: short stacking energy: -327.830 Base-Backbone interact. energy: -0.162 local terms energy: -316.443082 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -96.971 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1064.326053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.326053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.543032 (E_RNA) where: Base-Base interactions energy: -749.090 where: short stacking energy: -319.459 Base-Backbone interact. energy: -0.560 local terms energy: -317.893732 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -93.410 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. 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: -1047.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.384050 (E_RNA) where: Base-Base interactions energy: -743.513 where: short stacking energy: -306.131 Base-Backbone interact. energy: 1.031 local terms energy: -307.902489 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -99.234 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1036.783283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.783283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.878560 (E_RNA) where: Base-Base interactions energy: -733.086 where: short stacking energy: -302.778 Base-Backbone interact. energy: -1.265 local terms energy: -305.527786 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -96.131 Dist. restrs. and SS energy: 3.095 (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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -975.333700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.963456 (E_RNA) where: Base-Base interactions energy: -697.087 where: short stacking energy: -292.775 Base-Backbone interact. energy: -1.145 local terms energy: -279.731768 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -84.299 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -965.473536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.473536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.841910 (E_RNA) where: Base-Base interactions energy: -676.075 where: short stacking energy: -280.528 Base-Backbone interact. energy: 0.686 local terms energy: -292.452436 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. 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: -950.137628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.137628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.861986 (E_RNA) where: Base-Base interactions energy: -680.030 where: short stacking energy: -262.914 Base-Backbone interact. energy: -0.272 local terms energy: -274.559498 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -80.258 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -823.241765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.241765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.683459 (E_RNA) where: Base-Base interactions energy: -594.068 where: short stacking energy: -247.228 Base-Backbone interact. energy: -1.719 local terms energy: -243.896266 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 16.442 (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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -821.203714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.203714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.864284 (E_RNA) where: Base-Base interactions energy: -583.296 where: short stacking energy: -227.771 Base-Backbone interact. energy: -0.847 local terms energy: -246.721398 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -62.388 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1128.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.985508 (E_RNA) where: Base-Base interactions energy: -771.235 where: short stacking energy: -330.911 Base-Backbone interact. energy: -0.897 local terms energy: -358.853745 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -73.560 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -97.467 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1101.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.338810 (E_RNA) where: Base-Base interactions energy: -770.531 where: short stacking energy: -312.351 Base-Backbone interact. energy: -0.578 local terms energy: -333.229749 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1107.370900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.370900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.099473 (E_RNA) where: Base-Base interactions energy: -777.090 where: short stacking energy: -337.918 Base-Backbone interact. energy: 0.097 local terms energy: -333.106547 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1039.067131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.067131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.835510 (E_RNA) where: Base-Base interactions energy: -727.845 where: short stacking energy: -316.808 Base-Backbone interact. energy: -1.344 local terms energy: -313.646818 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -97.301 Dist. restrs. and SS energy: 3.768 (S_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: -1001.124285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.905875 (E_RNA) where: Base-Base interactions energy: -698.875 where: short stacking energy: -306.745 Base-Backbone interact. energy: 0.873 local terms energy: -306.904010 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -88.443 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1006.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.645689 (E_RNA) where: Base-Base interactions energy: -706.740 where: short stacking energy: -305.174 Base-Backbone interact. energy: 1.836 local terms energy: -302.741131 where: bonds (distance) C4'-P energy: -62.994 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -92.693 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -929.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.490343 (E_RNA) where: Base-Base interactions energy: -642.695 where: short stacking energy: -258.142 Base-Backbone interact. energy: -1.688 local terms energy: -287.107856 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -917.048397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.048397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.063026 (E_RNA) where: Base-Base interactions energy: -662.566 where: short stacking energy: -265.663 Base-Backbone interact. energy: -0.258 local terms energy: -258.239578 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -818.382767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.382767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.230616 (E_RNA) where: Base-Base interactions energy: -560.296 where: short stacking energy: -221.364 Base-Backbone interact. energy: 1.104 local terms energy: -268.038605 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -69.889 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -796.343350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.343350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.702544 (E_RNA) where: Base-Base interactions energy: -575.401 where: short stacking energy: -238.644 Base-Backbone interact. energy: -1.575 local terms energy: -227.726785 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1121.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.070006 (E_RNA) where: Base-Base interactions energy: -776.303 where: short stacking energy: -315.864 Base-Backbone interact. energy: 1.310 local terms energy: -349.076769 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -69.310 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -96.939 Dist. restrs. and SS energy: 2.974 (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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1106.972248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.972248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.990911 (E_RNA) where: Base-Base interactions energy: -781.657 where: short stacking energy: -308.355 Base-Backbone interact. energy: -0.290 local terms energy: -327.043926 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -96.573 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1059.817004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.817004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.543647 (E_RNA) where: Base-Base interactions energy: -747.801 where: short stacking energy: -319.513 Base-Backbone interact. energy: -0.996 local terms energy: -315.746524 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -91.416 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1052.804086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.804086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.097101 (E_RNA) where: Base-Base interactions energy: -707.801 where: short stacking energy: -296.997 Base-Backbone interact. energy: 0.180 local terms energy: -346.476856 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -96.761 Dist. restrs. and SS energy: 1.293 (S_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: -969.921943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.921943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.304506 (E_RNA) where: Base-Base interactions energy: -683.947 where: short stacking energy: -300.917 Base-Backbone interact. energy: 1.812 local terms energy: -289.169307 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -960.434070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.434070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.507451 (E_RNA) where: Base-Base interactions energy: -669.950 where: short stacking energy: -261.497 Base-Backbone interact. energy: 2.211 local terms energy: -294.768039 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1005.405956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.405956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.371900 (E_RNA) where: Base-Base interactions energy: -703.581 where: short stacking energy: -289.036 Base-Backbone interact. energy: 0.604 local terms energy: -305.394924 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -93.472 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -907.266102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.266102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.637054 (E_RNA) where: Base-Base interactions energy: -646.607 where: short stacking energy: -266.081 Base-Backbone interact. energy: -1.990 local terms energy: -264.040554 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -80.281 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: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -872.876750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.876750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.849603 (E_RNA) where: Base-Base interactions energy: -619.949 where: short stacking energy: -266.263 Base-Backbone interact. energy: -0.515 local terms energy: -261.386203 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 8.973 (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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -797.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.722456 (E_RNA) where: Base-Base interactions energy: -566.932 where: short stacking energy: -214.338 Base-Backbone interact. energy: 1.354 local terms energy: -242.144745 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -54.079 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1115.497640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.497640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.909153 (E_RNA) where: Base-Base interactions energy: -777.069 where: short stacking energy: -334.029 Base-Backbone interact. energy: -0.925 local terms energy: -340.915528 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -70.111 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -100.063 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1103.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.160657 (E_RNA) where: Base-Base interactions energy: -767.773 where: short stacking energy: -323.173 Base-Backbone interact. energy: -1.356 local terms energy: -337.032107 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -99.714 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1078.301000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.301000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.688558 (E_RNA) where: Base-Base interactions energy: -739.485 where: short stacking energy: -308.302 Base-Backbone interact. energy: -0.629 local terms energy: -339.575068 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -96.631 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1057.823897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.823897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.076676 (E_RNA) where: Base-Base interactions energy: -750.015 where: short stacking energy: -327.481 Base-Backbone interact. energy: -1.535 local terms energy: -309.526497 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -97.217 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -995.835189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.835189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.398955 (E_RNA) where: Base-Base interactions energy: -698.612 where: short stacking energy: -302.614 Base-Backbone interact. energy: -0.159 local terms energy: -301.628695 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -960.341821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.341821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.920320 (E_RNA) where: Base-Base interactions energy: -662.431 where: short stacking energy: -293.132 Base-Backbone interact. energy: -0.684 local terms energy: -303.804978 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -86.049 Dist. restrs. and SS energy: 6.578 (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: 240 Temperature: 1.200000 Total energy: -934.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.296802 (E_RNA) where: Base-Base interactions energy: -650.769 where: short stacking energy: -271.310 Base-Backbone interact. energy: -0.682 local terms energy: -286.846028 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: 3.437 (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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -978.564396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.564396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.985264 (E_RNA) where: Base-Base interactions energy: -701.711 where: short stacking energy: -286.186 Base-Backbone interact. energy: -0.885 local terms energy: -280.389893 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -90.758 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -833.999675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.999675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667949 (E_RNA) where: Base-Base interactions energy: -574.696 where: short stacking energy: -227.178 Base-Backbone interact. energy: 0.995 local terms energy: -269.967007 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -65.206 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -790.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.769132 (E_RNA) where: Base-Base interactions energy: -535.548 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.387 local terms energy: -264.834481 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1113.134781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.134781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.884749 (E_RNA) where: Base-Base interactions energy: -778.005 where: short stacking energy: -329.264 Base-Backbone interact. energy: -1.204 local terms energy: -336.675831 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -99.097 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1108.809463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.809463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.651770 (E_RNA) where: Base-Base interactions energy: -776.476 where: short stacking energy: -319.930 Base-Backbone interact. energy: -1.373 local terms energy: -333.802724 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -98.180 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1089.724271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.724271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.192393 (E_RNA) where: Base-Base interactions energy: -760.149 where: short stacking energy: -328.674 Base-Backbone interact. energy: -1.271 local terms energy: -329.772242 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -101.163 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1061.683703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.683703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.695705 (E_RNA) where: Base-Base interactions energy: -748.730 where: short stacking energy: -304.380 Base-Backbone interact. energy: 0.898 local terms energy: -316.863830 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -91.658 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -988.047478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.047478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.475122 (E_RNA) where: Base-Base interactions energy: -698.732 where: short stacking energy: -287.840 Base-Backbone interact. energy: -1.066 local terms energy: -289.677961 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -952.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.093778 (E_RNA) where: Base-Base interactions energy: -668.773 where: short stacking energy: -288.156 Base-Backbone interact. energy: -0.722 local terms energy: -291.598240 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -937.688915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.688915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.455635 (E_RNA) where: Base-Base interactions energy: -677.681 where: short stacking energy: -273.652 Base-Backbone interact. energy: 0.001 local terms energy: -264.776034 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -964.547111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.547111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.985889 (E_RNA) where: Base-Base interactions energy: -688.379 where: short stacking energy: -275.658 Base-Backbone interact. energy: -1.184 local terms energy: -279.422854 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: 4.439 (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: 241 Temperature: 1.300000 Total energy: -829.495976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.495976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.012198 (E_RNA) where: Base-Base interactions energy: -573.098 where: short stacking energy: -236.922 Base-Backbone interact. energy: 1.851 local terms energy: -276.765148 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 18.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -818.779326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.779326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.894822 (E_RNA) where: Base-Base interactions energy: -550.451 where: short stacking energy: -263.465 Base-Backbone interact. energy: -0.843 local terms energy: -281.600791 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -67.165 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -79.249 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1134.196826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.196826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.082983 (E_RNA) where: Base-Base interactions energy: -800.939 where: short stacking energy: -334.038 Base-Backbone interact. energy: -0.512 local terms energy: -335.632317 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -97.628 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1099.914011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.138230 (E_RNA) where: Base-Base interactions energy: -785.503 where: short stacking energy: -317.715 Base-Backbone interact. energy: -0.935 local terms energy: -315.699755 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1071.039442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.039442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.733178 (E_RNA) where: Base-Base interactions energy: -740.765 where: short stacking energy: -333.299 Base-Backbone interact. energy: 1.480 local terms energy: -336.448864 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -97.269 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1051.532326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.532326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.742694 (E_RNA) where: Base-Base interactions energy: -732.640 where: short stacking energy: -308.645 Base-Backbone interact. energy: -1.539 local terms energy: -320.563713 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -68.130 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -94.435 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -992.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.406904 (E_RNA) where: Base-Base interactions energy: -694.404 where: short stacking energy: -307.595 Base-Backbone interact. energy: 0.691 local terms energy: -308.694251 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -960.811126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.811126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.381064 (E_RNA) where: Base-Base interactions energy: -675.200 where: short stacking energy: -276.067 Base-Backbone interact. energy: 0.168 local terms energy: -289.349470 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -84.704 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -960.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.983052 (E_RNA) where: Base-Base interactions energy: -686.472 where: short stacking energy: -291.376 Base-Backbone interact. energy: -0.493 local terms energy: -277.018074 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 3.032 (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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -928.647942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.647942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.833206 (E_RNA) where: Base-Base interactions energy: -656.386 where: short stacking energy: -279.572 Base-Backbone interact. energy: -1.577 local terms energy: -277.870342 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -837.669929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.669929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.656690 (E_RNA) where: Base-Base interactions energy: -592.945 where: short stacking energy: -245.543 Base-Backbone interact. energy: 8.805 local terms energy: -259.516981 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -805.756045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.756045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.411614 (E_RNA) where: Base-Base interactions energy: -566.728 where: short stacking energy: -246.346 Base-Backbone interact. energy: 0.172 local terms energy: -248.855155 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -70.192 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1124.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.687380 (E_RNA) where: Base-Base interactions energy: -783.761 where: short stacking energy: -317.200 Base-Backbone interact. energy: -0.495 local terms energy: -343.430966 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -99.373 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1116.990282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.990282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.606901 (E_RNA) where: Base-Base interactions energy: -775.517 where: short stacking energy: -317.415 Base-Backbone interact. energy: -0.823 local terms energy: -344.266107 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -97.432 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1092.022035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.022035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.598773 (E_RNA) where: Base-Base interactions energy: -756.526 where: short stacking energy: -330.136 Base-Backbone interact. energy: -1.442 local terms energy: -336.630812 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -97.138 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1037.836098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.836098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.775105 (E_RNA) where: Base-Base interactions energy: -722.698 where: short stacking energy: -307.635 Base-Backbone interact. energy: -0.337 local terms energy: -315.739548 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -88.520 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -960.068558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.068558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.538000 (E_RNA) where: Base-Base interactions energy: -659.750 where: short stacking energy: -284.664 Base-Backbone interact. energy: -0.923 local terms energy: -306.865330 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -988.822445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.822445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.251152 (E_RNA) where: Base-Base interactions energy: -706.931 where: short stacking energy: -297.085 Base-Backbone interact. energy: -0.067 local terms energy: -285.253089 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -84.786 Dist. restrs. and SS energy: 3.429 (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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -954.061025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.061025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.490336 (E_RNA) where: Base-Base interactions energy: -676.053 where: short stacking energy: -288.660 Base-Backbone interact. energy: -0.489 local terms energy: -283.948202 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -87.303 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -904.320680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.320680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.695271 (E_RNA) where: Base-Base interactions energy: -639.166 where: short stacking energy: -279.044 Base-Backbone interact. energy: -1.231 local terms energy: -270.298547 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -86.520 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -806.659071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.208078 (E_RNA) where: Base-Base interactions energy: -560.936 where: short stacking energy: -230.102 Base-Backbone interact. energy: -0.609 local terms energy: -252.663230 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -69.628 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -860.586504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.586504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.597526 (E_RNA) where: Base-Base interactions energy: -625.158 where: short stacking energy: -273.244 Base-Backbone interact. energy: 2.739 local terms energy: -253.179108 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 15.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1121.816965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.816965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.893282 (E_RNA) where: Base-Base interactions energy: -789.694 where: short stacking energy: -313.765 Base-Backbone interact. energy: -2.244 local terms energy: -332.955571 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -94.589 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1107.890024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.890024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.231859 (E_RNA) where: Base-Base interactions energy: -774.345 where: short stacking energy: -331.651 Base-Backbone interact. energy: 1.517 local terms energy: -338.403994 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -97.372 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1083.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.221291 (E_RNA) where: Base-Base interactions energy: -751.852 where: short stacking energy: -303.069 Base-Backbone interact. energy: -1.118 local terms energy: -331.251640 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1040.132235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.132235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.055236 (E_RNA) where: Base-Base interactions energy: -713.952 where: short stacking energy: -305.702 Base-Backbone interact. energy: -0.839 local terms energy: -327.263549 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -91.259 Dist. restrs. and SS energy: 1.923 (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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1038.705133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.705133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.770708 (E_RNA) where: Base-Base interactions energy: -744.023 where: short stacking energy: -307.069 Base-Backbone interact. energy: -1.234 local terms energy: -296.513800 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -88.400 Dist. restrs. and SS energy: 3.066 (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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -973.799327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.799327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.045941 (E_RNA) where: Base-Base interactions energy: -676.558 where: short stacking energy: -285.397 Base-Backbone interact. energy: -0.239 local terms energy: -302.248971 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -82.760 Dist. restrs. and SS energy: 5.247 (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: 244 Temperature: 1.200000 Total energy: -948.856507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.856507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.914894 (E_RNA) where: Base-Base interactions energy: -670.917 where: short stacking energy: -278.522 Base-Backbone interact. energy: -1.021 local terms energy: -280.976949 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -76.266 Dist. restrs. and SS energy: 4.058 (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: 244 Temperature: 1.250000 Total energy: -922.117048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.117048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.654629 (E_RNA) where: Base-Base interactions energy: -637.862 where: short stacking energy: -272.844 Base-Backbone interact. energy: -3.672 local terms energy: -289.120708 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -82.179 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -869.039574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.039574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.979593 (E_RNA) where: Base-Base interactions energy: -621.267 where: short stacking energy: -268.599 Base-Backbone interact. energy: -0.888 local terms energy: -253.824713 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -816.391690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.391690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.575760 (E_RNA) where: Base-Base interactions energy: -581.498 where: short stacking energy: -234.979 Base-Backbone interact. energy: -2.279 local terms energy: -245.799055 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 13.184 (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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1125.161030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.161030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.180696 (E_RNA) where: Base-Base interactions energy: -791.045 where: short stacking energy: -321.516 Base-Backbone interact. energy: -0.895 local terms energy: -336.240899 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -99.581 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1111.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.804792 (E_RNA) where: Base-Base interactions energy: -802.180 where: short stacking energy: -338.592 Base-Backbone interact. energy: 4.350 local terms energy: -314.974700 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -98.772 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1061.057365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.057365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.694672 (E_RNA) where: Base-Base interactions energy: -756.882 where: short stacking energy: -313.532 Base-Backbone interact. energy: -0.026 local terms energy: -305.786217 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -82.384 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1061.321509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.321509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.983154 (E_RNA) where: Base-Base interactions energy: -743.246 where: short stacking energy: -319.027 Base-Backbone interact. energy: -1.472 local terms energy: -317.265042 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -96.470 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1042.115855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.115855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.573198 (E_RNA) where: Base-Base interactions energy: -724.901 where: short stacking energy: -306.322 Base-Backbone interact. energy: -0.516 local terms energy: -321.156119 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -94.030 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -950.057561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.057561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.235321 (E_RNA) where: Base-Base interactions energy: -677.014 where: short stacking energy: -275.832 Base-Backbone interact. energy: -1.847 local terms energy: -275.373989 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -76.774 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -933.634523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.634523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.606049 (E_RNA) where: Base-Base interactions energy: -660.804 where: short stacking energy: -265.275 Base-Backbone interact. energy: 0.298 local terms energy: -277.099282 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 3.972 (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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -879.286149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.286149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.894272 (E_RNA) where: Base-Base interactions energy: -623.355 where: short stacking energy: -255.723 Base-Backbone interact. energy: 0.121 local terms energy: -267.659587 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -71.107 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -909.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.748891 (E_RNA) where: Base-Base interactions energy: -652.249 where: short stacking energy: -282.643 Base-Backbone interact. energy: -0.456 local terms energy: -266.043778 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -83.311 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -755.393922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.393922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.406979 (E_RNA) where: Base-Base interactions energy: -542.221 where: short stacking energy: -225.597 Base-Backbone interact. energy: -0.459 local terms energy: -227.726306 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 15.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1114.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.232394 (E_RNA) where: Base-Base interactions energy: -781.623 where: short stacking energy: -331.515 Base-Backbone interact. energy: -0.776 local terms energy: -331.833931 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -97.581 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1113.714575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.714575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.353787 (E_RNA) where: Base-Base interactions energy: -786.148 where: short stacking energy: -318.910 Base-Backbone interact. energy: 0.381 local terms energy: -331.587260 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -68.130 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1089.686069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.686069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.836259 (E_RNA) where: Base-Base interactions energy: -772.710 where: short stacking energy: -320.377 Base-Backbone interact. energy: -2.552 local terms energy: -317.574021 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -92.415 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1041.516238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.516238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.456703 (E_RNA) where: Base-Base interactions energy: -727.275 where: short stacking energy: -318.135 Base-Backbone interact. energy: -0.994 local terms energy: -316.188567 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -66.738 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -100.093 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. 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: -1022.427839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.427839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.878971 (E_RNA) where: Base-Base interactions energy: -714.000 where: short stacking energy: -304.450 Base-Backbone interact. energy: -1.082 local terms energy: -309.797048 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -88.211 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -949.421568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.421568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.984806 (E_RNA) where: Base-Base interactions energy: -675.006 where: short stacking energy: -282.235 Base-Backbone interact. energy: -0.401 local terms energy: -275.577432 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -913.034459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.034459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.811041 (E_RNA) where: Base-Base interactions energy: -648.008 where: short stacking energy: -267.240 Base-Backbone interact. energy: -0.227 local terms energy: -272.575695 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -887.374282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.374282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.844509 (E_RNA) where: Base-Base interactions energy: -623.706 where: short stacking energy: -264.770 Base-Backbone interact. energy: -3.154 local terms energy: -265.984314 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -852.044547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.044547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.595168 (E_RNA) where: Base-Base interactions energy: -602.816 where: short stacking energy: -257.156 Base-Backbone interact. energy: -0.163 local terms energy: -257.615790 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -761.803608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.803608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.273658 (E_RNA) where: Base-Base interactions energy: -525.766 where: short stacking energy: -225.809 Base-Backbone interact. energy: 4.437 local terms energy: -256.944744 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -74.221 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1123.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.895830 (E_RNA) where: Base-Base interactions energy: -781.121 where: short stacking energy: -330.224 Base-Backbone interact. energy: -0.841 local terms energy: -342.933356 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -98.745 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1118.161031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.161031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.028944 (E_RNA) where: Base-Base interactions energy: -779.988 where: short stacking energy: -318.875 Base-Backbone interact. energy: -1.551 local terms energy: -339.489914 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -97.179 Dist. restrs. and SS energy: 2.868 (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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1099.615411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.615411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.846380 (E_RNA) where: Base-Base interactions energy: -772.916 where: short stacking energy: -325.461 Base-Backbone interact. energy: -0.391 local terms energy: -328.538996 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -101.601 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1045.421091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.421091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.044772 (E_RNA) where: Base-Base interactions energy: -732.281 where: short stacking energy: -302.729 Base-Backbone interact. energy: 0.437 local terms energy: -315.201288 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -46.095 tors. eta vs tors. theta energy: -84.387 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1009.725700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.725700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.767470 (E_RNA) where: Base-Base interactions energy: -708.817 where: short stacking energy: -292.492 Base-Backbone interact. energy: -1.002 local terms energy: -301.948636 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -89.359 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -942.928811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.928811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.441708 (E_RNA) where: Base-Base interactions energy: -661.581 where: short stacking energy: -270.158 Base-Backbone interact. energy: -1.109 local terms energy: -283.752341 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -85.054 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -937.603754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.603754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.628268 (E_RNA) where: Base-Base interactions energy: -676.626 where: short stacking energy: -275.699 Base-Backbone interact. energy: -0.714 local terms energy: -262.288349 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -884.259671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.259671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.507782 (E_RNA) where: Base-Base interactions energy: -619.360 where: short stacking energy: -267.579 Base-Backbone interact. energy: -0.787 local terms energy: -274.360530 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -886.872338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.872338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.226950 (E_RNA) where: Base-Base interactions energy: -633.562 where: short stacking energy: -271.909 Base-Backbone interact. energy: -1.580 local terms energy: -258.084397 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 6.355 (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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -782.349965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.349965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.816427 (E_RNA) where: Base-Base interactions energy: -564.658 where: short stacking energy: -235.169 Base-Backbone interact. energy: -0.204 local terms energy: -224.954071 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1133.295480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.295480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.380474 (E_RNA) where: Base-Base interactions energy: -798.489 where: short stacking energy: -336.244 Base-Backbone interact. energy: -2.769 local terms energy: -334.121988 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -97.547 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1119.628800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.628800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.596497 (E_RNA) where: Base-Base interactions energy: -787.257 where: short stacking energy: -324.372 Base-Backbone interact. energy: -0.431 local terms energy: -336.908690 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -55.260 tors. eta vs tors. theta energy: -92.883 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1078.761439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.761439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.501946 (E_RNA) where: Base-Base interactions energy: -754.418 where: short stacking energy: -330.009 Base-Backbone interact. energy: -0.424 local terms energy: -326.659785 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -95.566 Dist. restrs. and SS energy: 2.741 (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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1040.177074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.177074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.405315 (E_RNA) where: Base-Base interactions energy: -726.619 where: short stacking energy: -309.901 Base-Backbone interact. energy: -1.905 local terms energy: -317.881506 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -67.917 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -91.849 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1012.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.553086 (E_RNA) where: Base-Base interactions energy: -703.867 where: short stacking energy: -296.631 Base-Backbone interact. energy: 1.578 local terms energy: -312.264443 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -90.538 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -963.264346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.264346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.123732 (E_RNA) where: Base-Base interactions energy: -666.256 where: short stacking energy: -300.545 Base-Backbone interact. energy: -1.407 local terms energy: -304.460514 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -89.352 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -909.956792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.956792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.918969 (E_RNA) where: Base-Base interactions energy: -642.457 where: short stacking energy: -250.451 Base-Backbone interact. energy: 0.731 local terms energy: -270.192567 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: 1.962 (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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -907.201643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.201643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.902444 (E_RNA) where: Base-Base interactions energy: -651.946 where: short stacking energy: -272.188 Base-Backbone interact. energy: -1.760 local terms energy: -267.196284 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -76.625 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -871.771354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.771354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.033463 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -265.269 Base-Backbone interact. energy: -0.811 local terms energy: -272.543606 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: 11.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -756.368748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.368748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.112450 (E_RNA) where: Base-Base interactions energy: -536.171 where: short stacking energy: -226.732 Base-Backbone interact. energy: 1.315 local terms energy: -235.256449 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 13.744 (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: 249 Temperature: 0.900000 Total energy: -1135.870470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.870470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.719001 (E_RNA) where: Base-Base interactions energy: -792.301 where: short stacking energy: -331.826 Base-Backbone interact. energy: -2.773 local terms energy: -343.645060 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -96.104 Dist. restrs. and SS energy: 2.849 (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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1131.772547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.772547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.238279 (E_RNA) where: Base-Base interactions energy: -798.598 where: short stacking energy: -319.776 Base-Backbone interact. energy: 1.294 local terms energy: -337.934634 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1061.840616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.840616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.028012 (E_RNA) where: Base-Base interactions energy: -736.966 where: short stacking energy: -303.199 Base-Backbone interact. energy: -0.780 local terms energy: -325.282313 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -70.960 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -92.696 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1043.491723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.491723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.427140 (E_RNA) where: Base-Base interactions energy: -719.238 where: short stacking energy: -305.607 Base-Backbone interact. energy: 0.101 local terms energy: -325.290585 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -98.353 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1032.758177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.758177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.943720 (E_RNA) where: Base-Base interactions energy: -729.812 where: short stacking energy: -299.331 Base-Backbone interact. energy: 1.304 local terms energy: -307.436129 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -932.307765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.307765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.146913 (E_RNA) where: Base-Base interactions energy: -648.498 where: short stacking energy: -268.019 Base-Backbone interact. energy: -2.014 local terms energy: -287.634446 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -932.996988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.996988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.445060 (E_RNA) where: Base-Base interactions energy: -665.677 where: short stacking energy: -285.754 Base-Backbone interact. energy: -0.265 local terms energy: -274.502758 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -84.563 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: 249 Temperature: 1.250000 Total energy: -894.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.872115 (E_RNA) where: Base-Base interactions energy: -644.980 where: short stacking energy: -262.877 Base-Backbone interact. energy: -0.685 local terms energy: -256.207263 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 7.239 (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: 249 Temperature: 1.300000 Total energy: -888.957136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.957136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.149420 (E_RNA) where: Base-Base interactions energy: -627.966 where: short stacking energy: -262.235 Base-Backbone interact. energy: -0.920 local terms energy: -271.263079 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -758.315758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.315758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.530932 (E_RNA) where: Base-Base interactions energy: -541.094 where: short stacking energy: -205.473 Base-Backbone interact. energy: 1.883 local terms energy: -237.319894 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 18.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1130.047346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.047346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.913498 (E_RNA) where: Base-Base interactions energy: -807.341 where: short stacking energy: -335.895 Base-Backbone interact. energy: -0.854 local terms energy: -324.718377 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -97.854 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1115.445262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.445262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.846498 (E_RNA) where: Base-Base interactions energy: -784.242 where: short stacking energy: -321.134 Base-Backbone interact. energy: -0.888 local terms energy: -333.717062 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -64.826 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -95.613 Dist. restrs. and SS energy: 3.401 (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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1062.476547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.476547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.365373 (E_RNA) where: Base-Base interactions energy: -746.908 where: short stacking energy: -311.373 Base-Backbone interact. energy: -0.891 local terms energy: -316.566877 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1041.544974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.544974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.211081 (E_RNA) where: Base-Base interactions energy: -717.249 where: short stacking energy: -303.751 Base-Backbone interact. energy: -0.159 local terms energy: -324.803394 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -90.402 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1039.921541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.921541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.123095 (E_RNA) where: Base-Base interactions energy: -738.214 where: short stacking energy: -318.499 Base-Backbone interact. energy: 1.533 local terms energy: -304.441575 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -69.399 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -95.544 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -947.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.258468 (E_RNA) where: Base-Base interactions energy: -662.381 where: short stacking energy: -280.775 Base-Backbone interact. energy: 3.329 local terms energy: -293.206209 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -81.962 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -920.447584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.447584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.270167 (E_RNA) where: Base-Base interactions energy: -644.086 where: short stacking energy: -274.537 Base-Backbone interact. energy: -0.698 local terms energy: -282.485512 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 6.823 (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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -888.431878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.431878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.614705 (E_RNA) where: Base-Base interactions energy: -625.427 where: short stacking energy: -271.201 Base-Backbone interact. energy: 2.657 local terms energy: -269.844710 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -887.206539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.206539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.552639 (E_RNA) where: Base-Base interactions energy: -610.889 where: short stacking energy: -267.743 Base-Backbone interact. energy: -0.267 local terms energy: -285.396134 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -732.963353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.963353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.701962 (E_RNA) where: Base-Base interactions energy: -532.482 where: short stacking energy: -222.977 Base-Backbone interact. energy: -0.962 local terms energy: -213.257860 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 13.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1129.650702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.650702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.637479 (E_RNA) where: Base-Base interactions energy: -786.915 where: short stacking energy: -327.685 Base-Backbone interact. energy: -1.284 local terms energy: -344.437662 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -99.482 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1100.953075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.953075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.775030 (E_RNA) where: Base-Base interactions energy: -777.230 where: short stacking energy: -322.390 Base-Backbone interact. energy: -1.216 local terms energy: -326.329459 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -91.755 Dist. restrs. and SS energy: 3.822 (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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1089.354277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.354277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.777027 (E_RNA) where: Base-Base interactions energy: -753.371 where: short stacking energy: -304.064 Base-Backbone interact. energy: 2.894 local terms energy: -342.300139 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1050.630958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.630958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.960778 (E_RNA) where: Base-Base interactions energy: -732.310 where: short stacking energy: -312.833 Base-Backbone interact. energy: -0.809 local terms energy: -320.841472 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -90.897 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1036.218318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.218318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.206786 (E_RNA) where: Base-Base interactions energy: -730.924 where: short stacking energy: -321.229 Base-Backbone interact. energy: -0.637 local terms energy: -306.646238 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -981.054698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.027347 (E_RNA) where: Base-Base interactions energy: -691.859 where: short stacking energy: -294.881 Base-Backbone interact. energy: -2.441 local terms energy: -289.726504 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -888.345272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.345272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.488884 (E_RNA) where: Base-Base interactions energy: -646.727 where: short stacking energy: -271.701 Base-Backbone interact. energy: 4.246 local terms energy: -251.007858 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -912.679456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.679456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.422323 (E_RNA) where: Base-Base interactions energy: -625.766 where: short stacking energy: -274.771 Base-Backbone interact. energy: 2.665 local terms energy: -295.321234 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -865.364636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.364636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.734255 (E_RNA) where: Base-Base interactions energy: -617.458 where: short stacking energy: -253.703 Base-Backbone interact. energy: -1.024 local terms energy: -256.252529 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -752.622425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.622425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.523031 (E_RNA) where: Base-Base interactions energy: -526.635 where: short stacking energy: -210.658 Base-Backbone interact. energy: -0.820 local terms energy: -243.068304 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 17.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1123.847933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.847933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.257509 (E_RNA) where: Base-Base interactions energy: -793.946 where: short stacking energy: -321.640 Base-Backbone interact. energy: -0.681 local terms energy: -331.630100 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1113.077818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.077818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.625755 (E_RNA) where: Base-Base interactions energy: -772.333 where: short stacking energy: -311.877 Base-Backbone interact. energy: -1.461 local terms energy: -341.831746 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -96.092 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1091.758454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.758454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.474143 (E_RNA) where: Base-Base interactions energy: -772.796 where: short stacking energy: -317.825 Base-Backbone interact. energy: -3.267 local terms energy: -319.411199 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -94.243 Dist. restrs. and SS energy: 3.716 (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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1044.535390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.535390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.874212 (E_RNA) where: Base-Base interactions energy: -732.622 where: short stacking energy: -320.241 Base-Backbone interact. energy: 0.036 local terms energy: -313.287500 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -94.055 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -980.728397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.728397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.935146 (E_RNA) where: Base-Base interactions energy: -688.729 where: short stacking energy: -283.127 Base-Backbone interact. energy: -1.731 local terms energy: -293.475357 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -68.792 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -87.885 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1013.392032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.392032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.610304 (E_RNA) where: Base-Base interactions energy: -717.358 where: short stacking energy: -299.802 Base-Backbone interact. energy: -0.351 local terms energy: -296.901325 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -89.172 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -898.206945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.206945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.110599 (E_RNA) where: Base-Base interactions energy: -650.952 where: short stacking energy: -276.903 Base-Backbone interact. energy: -0.900 local terms energy: -258.257681 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: 11.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -906.008675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.008675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.485180 (E_RNA) where: Base-Base interactions energy: -642.144 where: short stacking energy: -271.824 Base-Backbone interact. energy: -1.052 local terms energy: -269.289442 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -70.699 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -858.681565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.681565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.589102 (E_RNA) where: Base-Base interactions energy: -614.457 where: short stacking energy: -253.556 Base-Backbone interact. energy: -0.951 local terms energy: -254.181128 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 10.908 (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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -751.889156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.889156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.139530 (E_RNA) where: Base-Base interactions energy: -530.929 where: short stacking energy: -211.113 Base-Backbone interact. energy: -0.735 local terms energy: -227.476065 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -54.257 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1137.190392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.190392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.436671 (E_RNA) where: Base-Base interactions energy: -781.684 where: short stacking energy: -344.405 Base-Backbone interact. energy: -1.416 local terms energy: -357.336075 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -105.484 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1106.221007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.221007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.252855 (E_RNA) where: Base-Base interactions energy: -778.928 where: short stacking energy: -329.719 Base-Backbone interact. energy: 0.110 local terms energy: -331.435332 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -101.407 Dist. restrs. and SS energy: 4.032 (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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1085.726441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.726441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.131250 (E_RNA) where: Base-Base interactions energy: -771.074 where: short stacking energy: -315.578 Base-Backbone interact. energy: 0.814 local terms energy: -318.871005 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -95.867 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1038.870028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.870028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.663543 (E_RNA) where: Base-Base interactions energy: -741.670 where: short stacking energy: -292.405 Base-Backbone interact. energy: -2.709 local terms energy: -296.284526 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1007.226639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.226639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.375014 (E_RNA) where: Base-Base interactions energy: -690.178 where: short stacking energy: -296.695 Base-Backbone interact. energy: -0.337 local terms energy: -317.859924 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -88.873 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1021.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.903447 (E_RNA) where: Base-Base interactions energy: -720.330 where: short stacking energy: -301.834 Base-Backbone interact. energy: -1.279 local terms energy: -303.293951 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -88.911 Dist. restrs. and SS energy: 3.478 (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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -912.820382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.820382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.337968 (E_RNA) where: Base-Base interactions energy: -659.497 where: short stacking energy: -281.542 Base-Backbone interact. energy: 0.253 local terms energy: -257.093920 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -900.169115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.169115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.403115 (E_RNA) where: Base-Base interactions energy: -642.149 where: short stacking energy: -255.114 Base-Backbone interact. energy: 3.934 local terms energy: -268.188028 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: 6.234 (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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -866.454058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.454058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.394563 (E_RNA) where: Base-Base interactions energy: -614.830 where: short stacking energy: -242.321 Base-Backbone interact. energy: -1.335 local terms energy: -262.229530 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -72.204 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -845.381094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.381094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.571046 (E_RNA) where: Base-Base interactions energy: -622.726 where: short stacking energy: -255.542 Base-Backbone interact. energy: 0.325 local terms energy: -225.170291 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 2.190 (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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1137.596333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.596333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.867268 (E_RNA) where: Base-Base interactions energy: -797.850 where: short stacking energy: -332.049 Base-Backbone interact. energy: -0.403 local terms energy: -343.614244 where: bonds (distance) C4'-P energy: -63.708 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -98.804 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1101.177212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.177212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.078066 (E_RNA) where: Base-Base interactions energy: -770.383 where: short stacking energy: -307.188 Base-Backbone interact. energy: 0.005 local terms energy: -333.700569 where: bonds (distance) C4'-P energy: -64.561 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -96.673 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1073.613512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.613512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.224848 (E_RNA) where: Base-Base interactions energy: -753.863 where: short stacking energy: -331.811 Base-Backbone interact. energy: -0.635 local terms energy: -320.726954 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -95.176 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1071.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.281064 (E_RNA) where: Base-Base interactions energy: -766.017 where: short stacking energy: -322.004 Base-Backbone interact. energy: -0.536 local terms energy: -308.727992 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -90.336 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1031.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.818451 (E_RNA) where: Base-Base interactions energy: -718.622 where: short stacking energy: -288.018 Base-Backbone interact. energy: 1.822 local terms energy: -319.018705 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -966.505058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.505058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.910172 (E_RNA) where: Base-Base interactions energy: -668.252 where: short stacking energy: -282.298 Base-Backbone interact. energy: -1.298 local terms energy: -300.359411 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -83.831 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -915.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.738045 (E_RNA) where: Base-Base interactions energy: -656.274 where: short stacking energy: -276.204 Base-Backbone interact. energy: 2.133 local terms energy: -266.597649 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -79.255 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -910.340889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.340889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.482433 (E_RNA) where: Base-Base interactions energy: -644.318 where: short stacking energy: -270.640 Base-Backbone interact. energy: 1.619 local terms energy: -273.783939 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -877.457197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.457197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.070504 (E_RNA) where: Base-Base interactions energy: -617.134 where: short stacking energy: -248.776 Base-Backbone interact. energy: -2.502 local terms energy: -263.434837 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -853.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.653683 (E_RNA) where: Base-Base interactions energy: -608.846 where: short stacking energy: -261.641 Base-Backbone interact. energy: -0.893 local terms energy: -250.915240 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1107.328414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.328414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.005811 (E_RNA) where: Base-Base interactions energy: -779.834 where: short stacking energy: -337.889 Base-Backbone interact. energy: -0.664 local terms energy: -329.507821 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -68.215 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -96.071 Dist. restrs. and SS energy: 2.677 (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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1110.021110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.021110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.984323 (E_RNA) where: Base-Base interactions energy: -779.453 where: short stacking energy: -318.325 Base-Backbone interact. energy: -0.623 local terms energy: -331.908279 where: bonds (distance) C4'-P energy: -63.680 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -94.193 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1072.280862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.280862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.390270 (E_RNA) where: Base-Base interactions energy: -752.349 where: short stacking energy: -304.401 Base-Backbone interact. energy: 0.060 local terms energy: -321.101479 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1034.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.766673 (E_RNA) where: Base-Base interactions energy: -725.974 where: short stacking energy: -316.086 Base-Backbone interact. energy: 2.735 local terms energy: -313.526982 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -92.228 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1022.743268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.743268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.371978 (E_RNA) where: Base-Base interactions energy: -713.815 where: short stacking energy: -292.808 Base-Backbone interact. energy: -1.466 local terms energy: -310.090524 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -84.089 Dist. restrs. and SS energy: 2.629 (S_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: 255 Temperature: 1.150000 Total energy: -991.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.997118 (E_RNA) where: Base-Base interactions energy: -695.190 where: short stacking energy: -297.782 Base-Backbone interact. energy: 2.618 local terms energy: -302.425170 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -88.951 Dist. restrs. and SS energy: 3.102 (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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -917.853749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.853749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.650852 (E_RNA) where: Base-Base interactions energy: -640.955 where: short stacking energy: -274.742 Base-Backbone interact. energy: -1.015 local terms energy: -282.680523 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -914.737254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.737254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.082508 (E_RNA) where: Base-Base interactions energy: -643.215 where: short stacking energy: -270.090 Base-Backbone interact. energy: 0.437 local terms energy: -274.304194 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -881.458327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.458327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.781094 (E_RNA) where: Base-Base interactions energy: -617.702 where: short stacking energy: -265.711 Base-Backbone interact. energy: 0.902 local terms energy: -276.981166 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: 12.323 (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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -904.932380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.932380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.644614 (E_RNA) where: Base-Base interactions energy: -655.929 where: short stacking energy: -276.161 Base-Backbone interact. energy: -2.391 local terms energy: -252.325281 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -80.583 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1129.116342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.116342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.198763 (E_RNA) where: Base-Base interactions energy: -801.209 where: short stacking energy: -340.391 Base-Backbone interact. energy: 5.396 local terms energy: -336.385381 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -96.956 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1095.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.277969 (E_RNA) where: Base-Base interactions energy: -770.410 where: short stacking energy: -320.852 Base-Backbone interact. energy: -0.018 local terms energy: -327.849462 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -102.831 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1063.365455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.365455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.253275 (E_RNA) where: Base-Base interactions energy: -739.762 where: short stacking energy: -317.592 Base-Backbone interact. energy: 1.449 local terms energy: -326.940593 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -92.486 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1062.910292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.910292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.487601 (E_RNA) where: Base-Base interactions energy: -736.838 where: short stacking energy: -312.368 Base-Backbone interact. energy: -1.145 local terms energy: -328.504418 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -90.589 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1024.444391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.444391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.837915 (E_RNA) where: Base-Base interactions energy: -720.503 where: short stacking energy: -302.452 Base-Backbone interact. energy: -0.735 local terms energy: -307.600056 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -89.869 Dist. restrs. and SS energy: 4.394 (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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -976.611291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.611291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.674741 (E_RNA) where: Base-Base interactions energy: -684.533 where: short stacking energy: -286.193 Base-Backbone interact. energy: -1.530 local terms energy: -296.611176 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -952.899119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.899119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.519435 (E_RNA) where: Base-Base interactions energy: -652.631 where: short stacking energy: -284.512 Base-Backbone interact. energy: -0.546 local terms energy: -303.342370 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -87.203 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -847.578449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.578449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.802741 (E_RNA) where: Base-Base interactions energy: -593.072 where: short stacking energy: -250.117 Base-Backbone interact. energy: -1.877 local terms energy: -263.853125 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 11.224 (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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -890.569338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.569338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.511738 (E_RNA) where: Base-Base interactions energy: -636.475 where: short stacking energy: -268.518 Base-Backbone interact. energy: 0.100 local terms energy: -258.136628 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -881.574284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.574284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.852852 (E_RNA) where: Base-Base interactions energy: -641.626 where: short stacking energy: -254.165 Base-Backbone interact. energy: -1.071 local terms energy: -243.155789 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1128.869747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.869747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.380654 (E_RNA) where: Base-Base interactions energy: -793.963 where: short stacking energy: -340.311 Base-Backbone interact. energy: -0.635 local terms energy: -337.783049 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -98.656 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1106.332229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.332229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.936915 (E_RNA) where: Base-Base interactions energy: -780.607 where: short stacking energy: -353.946 Base-Backbone interact. energy: -0.221 local terms energy: -329.108496 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -72.391 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -100.204 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1080.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.820645 (E_RNA) where: Base-Base interactions energy: -776.113 where: short stacking energy: -335.455 Base-Backbone interact. energy: -1.319 local terms energy: -307.388411 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -96.597 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1043.817705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.817705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.535439 (E_RNA) where: Base-Base interactions energy: -735.035 where: short stacking energy: -314.464 Base-Backbone interact. energy: -0.407 local terms energy: -310.093667 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -87.002 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1007.509406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.509406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.238499 (E_RNA) where: Base-Base interactions energy: -697.006 where: short stacking energy: -297.762 Base-Backbone interact. energy: -1.782 local terms energy: -312.450414 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 3.729 (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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -982.264045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.264045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.475617 (E_RNA) where: Base-Base interactions energy: -682.250 where: short stacking energy: -275.126 Base-Backbone interact. energy: -1.596 local terms energy: -300.630257 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -85.451 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -955.135348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.135348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.663290 (E_RNA) where: Base-Base interactions energy: -684.880 where: short stacking energy: -309.571 Base-Backbone interact. energy: -1.112 local terms energy: -275.671713 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -87.558 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -847.544732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.544732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.759418 (E_RNA) where: Base-Base interactions energy: -601.423 where: short stacking energy: -250.143 Base-Backbone interact. energy: 3.374 local terms energy: -258.709705 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -856.690326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.690326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.229176 (E_RNA) where: Base-Base interactions energy: -621.626 where: short stacking energy: -247.047 Base-Backbone interact. energy: -1.097 local terms energy: -253.506457 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: 19.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -878.931828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.931828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.910214 (E_RNA) where: Base-Base interactions energy: -634.567 where: short stacking energy: -261.859 Base-Backbone interact. energy: -0.771 local terms energy: -251.572345 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1121.284255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.914761 (E_RNA) where: Base-Base interactions energy: -788.018 where: short stacking energy: -333.678 Base-Backbone interact. energy: -1.286 local terms energy: -334.611591 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -93.188 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1110.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.605335 (E_RNA) where: Base-Base interactions energy: -768.974 where: short stacking energy: -343.763 Base-Backbone interact. energy: -0.748 local terms energy: -343.884070 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -104.829 Dist. restrs. and SS energy: 3.011 (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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1071.355889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.355889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.510492 (E_RNA) where: Base-Base interactions energy: -759.631 where: short stacking energy: -323.050 Base-Backbone interact. energy: -1.119 local terms energy: -310.761080 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -87.760 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1076.044739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.044739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.193675 (E_RNA) where: Base-Base interactions energy: -749.569 where: short stacking energy: -312.995 Base-Backbone interact. energy: 1.263 local terms energy: -331.887538 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -91.495 Dist. restrs. and SS energy: 4.149 (S_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: 258 Temperature: 1.100000 Total energy: -1009.602526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.602526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.291166 (E_RNA) where: Base-Base interactions energy: -703.590 where: short stacking energy: -302.926 Base-Backbone interact. energy: -0.575 local terms energy: -311.126503 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -66.361 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -90.184 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -975.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.944440 (E_RNA) where: Base-Base interactions energy: -677.166 where: short stacking energy: -288.591 Base-Backbone interact. energy: 0.578 local terms energy: -303.356490 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -943.758719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.758719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.155179 (E_RNA) where: Base-Base interactions energy: -678.062 where: short stacking energy: -274.206 Base-Backbone interact. energy: -1.288 local terms energy: -267.805179 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -861.926563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.926563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.096718 (E_RNA) where: Base-Base interactions energy: -599.186 where: short stacking energy: -265.405 Base-Backbone interact. energy: 0.969 local terms energy: -280.879336 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -915.498355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.498355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.504041 (E_RNA) where: Base-Base interactions energy: -643.605 where: short stacking energy: -277.305 Base-Backbone interact. energy: -0.325 local terms energy: -273.573250 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -81.445 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -800.408567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.408567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.289680 (E_RNA) where: Base-Base interactions energy: -553.172 where: short stacking energy: -233.627 Base-Backbone interact. energy: -1.241 local terms energy: -266.877116 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: 20.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1122.043933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.043933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.753800 (E_RNA) where: Base-Base interactions energy: -770.771 where: short stacking energy: -322.501 Base-Backbone interact. energy: -1.365 local terms energy: -351.618118 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -73.083 flat angles P-C4'-P energy: -56.292 tors. eta vs tors. theta energy: -96.539 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1097.338115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.338115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.136494 (E_RNA) where: Base-Base interactions energy: -767.996 where: short stacking energy: -320.782 Base-Backbone interact. energy: -0.918 local terms energy: -331.222117 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -99.192 Dist. restrs. and SS energy: 2.798 (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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1081.663998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.663998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.773773 (E_RNA) where: Base-Base interactions energy: -758.082 where: short stacking energy: -325.242 Base-Backbone interact. energy: -2.099 local terms energy: -322.592754 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -93.741 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1067.516783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.516783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.427916 (E_RNA) where: Base-Base interactions energy: -758.676 where: short stacking energy: -308.743 Base-Backbone interact. energy: -0.366 local terms energy: -312.385286 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -72.247 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -998.278885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.278885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.636866 (E_RNA) where: Base-Base interactions energy: -715.102 where: short stacking energy: -302.056 Base-Backbone interact. energy: 1.526 local terms energy: -292.061355 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -82.665 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -998.506870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.506870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.215422 (E_RNA) where: Base-Base interactions energy: -708.012 where: short stacking energy: -300.928 Base-Backbone interact. energy: -1.514 local terms energy: -291.689317 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -81.277 Dist. restrs. and SS energy: 2.709 (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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -958.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.643868 (E_RNA) where: Base-Base interactions energy: -661.226 where: short stacking energy: -276.394 Base-Backbone interact. energy: 1.860 local terms energy: -304.277814 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -963.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.907080 (E_RNA) where: Base-Base interactions energy: -672.358 where: short stacking energy: -272.820 Base-Backbone interact. energy: -0.534 local terms energy: -295.014667 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -68.162 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -88.519 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -856.915837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.915837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.960898 (E_RNA) where: Base-Base interactions energy: -604.448 where: short stacking energy: -238.795 Base-Backbone interact. energy: -2.048 local terms energy: -263.464608 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -65.442 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -794.858065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.858065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.883183 (E_RNA) where: Base-Base interactions energy: -552.486 where: short stacking energy: -251.025 Base-Backbone interact. energy: -1.236 local terms energy: -253.161937 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 12.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1120.603806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.603806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.051187 (E_RNA) where: Base-Base interactions energy: -780.420 where: short stacking energy: -331.804 Base-Backbone interact. energy: -1.647 local terms energy: -340.983839 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -96.876 Dist. restrs. and SS energy: 2.447 (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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1118.376135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.376135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.720231 (E_RNA) where: Base-Base interactions energy: -775.937 where: short stacking energy: -333.226 Base-Backbone interact. energy: 0.688 local terms energy: -346.471082 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -105.835 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1077.024326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.024326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.549378 (E_RNA) where: Base-Base interactions energy: -752.912 where: short stacking energy: -313.038 Base-Backbone interact. energy: -1.176 local terms energy: -326.461452 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -97.393 Dist. restrs. and SS energy: 3.525 (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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1051.092415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.092415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.097944 (E_RNA) where: Base-Base interactions energy: -739.931 where: short stacking energy: -300.814 Base-Backbone interact. energy: -1.124 local terms energy: -313.042282 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1031.615924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.615924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.452275 (E_RNA) where: Base-Base interactions energy: -719.297 where: short stacking energy: -324.080 Base-Backbone interact. energy: -0.110 local terms energy: -315.045618 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -71.213 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -98.401 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -987.250148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.250148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.731340 (E_RNA) where: Base-Base interactions energy: -670.445 where: short stacking energy: -275.032 Base-Backbone interact. energy: 0.445 local terms energy: -327.731451 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -91.226 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -973.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.942659 (E_RNA) where: Base-Base interactions energy: -672.560 where: short stacking energy: -279.314 Base-Backbone interact. energy: 1.327 local terms energy: -304.709353 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -928.299190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.299190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.887517 (E_RNA) where: Base-Base interactions energy: -646.439 where: short stacking energy: -270.772 Base-Backbone interact. energy: -1.855 local terms energy: -286.593331 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -83.702 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -861.061027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.061027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.122732 (E_RNA) where: Base-Base interactions energy: -604.143 where: short stacking energy: -255.754 Base-Backbone interact. energy: 1.240 local terms energy: -269.219469 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: 11.062 (S_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: 260 Temperature: 1.350000 Total energy: -789.943650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.943650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.737599 (E_RNA) where: Base-Base interactions energy: -572.419 where: short stacking energy: -234.017 Base-Backbone interact. energy: 3.604 local terms energy: -237.922676 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 16.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1129.537037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.537037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.846365 (E_RNA) where: Base-Base interactions energy: -792.581 where: short stacking energy: -344.641 Base-Backbone interact. energy: -0.878 local terms energy: -338.387786 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -101.330 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1117.485630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.485630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.246360 (E_RNA) where: Base-Base interactions energy: -785.930 where: short stacking energy: -325.169 Base-Backbone interact. energy: -0.380 local terms energy: -333.935758 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -78.056 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -98.086 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1076.187095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.187095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.480230 (E_RNA) where: Base-Base interactions energy: -768.302 where: short stacking energy: -311.027 Base-Backbone interact. energy: -1.150 local terms energy: -309.027771 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -93.322 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1062.676602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.676602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.757627 (E_RNA) where: Base-Base interactions energy: -747.634 where: short stacking energy: -319.199 Base-Backbone interact. energy: -0.540 local terms energy: -315.583563 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -97.970 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1048.773772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.773772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.216140 (E_RNA) where: Base-Base interactions energy: -738.406 where: short stacking energy: -323.001 Base-Backbone interact. energy: -0.852 local terms energy: -310.957917 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -97.565 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -977.892440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.892440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.709236 (E_RNA) where: Base-Base interactions energy: -710.001 where: short stacking energy: -289.840 Base-Backbone interact. energy: -0.819 local terms energy: -273.889098 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -87.901 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -980.827810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.827810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.421545 (E_RNA) where: Base-Base interactions energy: -686.552 where: short stacking energy: -282.070 Base-Backbone interact. energy: -1.316 local terms energy: -295.553379 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -940.357619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.357619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.221631 (E_RNA) where: Base-Base interactions energy: -673.907 where: short stacking energy: -276.247 Base-Backbone interact. energy: -0.887 local terms energy: -268.427253 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -84.273 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -828.835170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.835170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.929320 (E_RNA) where: Base-Base interactions energy: -597.954 where: short stacking energy: -252.325 Base-Backbone interact. energy: 4.766 local terms energy: -241.741371 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 6.094 (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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -794.692440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.692440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.994997 (E_RNA) where: Base-Base interactions energy: -560.572 where: short stacking energy: -242.676 Base-Backbone interact. energy: -0.092 local terms energy: -248.331759 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 14.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1130.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.737456 (E_RNA) where: Base-Base interactions energy: -787.630 where: short stacking energy: -330.401 Base-Backbone interact. energy: 0.289 local terms energy: -346.396649 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -97.230 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1116.286025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.286025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.610708 (E_RNA) where: Base-Base interactions energy: -770.532 where: short stacking energy: -329.440 Base-Backbone interact. energy: -0.809 local terms energy: -347.269016 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -77.653 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -103.279 Dist. restrs. and SS energy: 2.325 (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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1082.077735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.077735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.813612 (E_RNA) where: Base-Base interactions energy: -761.212 where: short stacking energy: -310.885 Base-Backbone interact. energy: -2.357 local terms energy: -322.244821 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -92.027 Dist. restrs. and SS energy: 3.736 (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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1057.651972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.651972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.012249 (E_RNA) where: Base-Base interactions energy: -759.478 where: short stacking energy: -314.016 Base-Backbone interact. energy: 1.096 local terms energy: -300.630617 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -85.104 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1046.378731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.378731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.327981 (E_RNA) where: Base-Base interactions energy: -728.269 where: short stacking energy: -313.139 Base-Backbone interact. energy: -1.395 local terms energy: -318.663360 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -92.107 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -971.455823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.455823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.508754 (E_RNA) where: Base-Base interactions energy: -680.128 where: short stacking energy: -294.536 Base-Backbone interact. energy: 0.096 local terms energy: -300.477267 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -87.944 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -946.549519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.549519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.008910 (E_RNA) where: Base-Base interactions energy: -683.158 where: short stacking energy: -287.129 Base-Backbone interact. energy: -1.190 local terms energy: -266.660750 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 4.459 (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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -955.509714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.509714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.028037 (E_RNA) where: Base-Base interactions energy: -677.837 where: short stacking energy: -286.609 Base-Backbone interact. energy: 0.087 local terms energy: -281.277464 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -868.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.711726 (E_RNA) where: Base-Base interactions energy: -619.351 where: short stacking energy: -249.091 Base-Backbone interact. energy: -0.742 local terms energy: -254.619235 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -793.803414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.803414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.355957 (E_RNA) where: Base-Base interactions energy: -549.391 where: short stacking energy: -249.284 Base-Backbone interact. energy: -0.773 local terms energy: -255.191702 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 11.553 (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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1133.687274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.687274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.717099 (E_RNA) where: Base-Base interactions energy: -789.367 where: short stacking energy: -340.801 Base-Backbone interact. energy: -0.085 local terms energy: -347.265653 where: bonds (distance) C4'-P energy: -70.902 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -99.255 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1079.785395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.785395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.275826 (E_RNA) where: Base-Base interactions energy: -767.355 where: short stacking energy: -322.879 Base-Backbone interact. energy: 0.331 local terms energy: -316.252273 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -92.636 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1096.808520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.808520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.774806 (E_RNA) where: Base-Base interactions energy: -766.967 where: short stacking energy: -321.256 Base-Backbone interact. energy: -0.504 local terms energy: -332.303402 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -98.556 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1054.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.280675 (E_RNA) where: Base-Base interactions energy: -739.734 where: short stacking energy: -302.302 Base-Backbone interact. energy: 0.531 local terms energy: -316.076898 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -87.730 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1028.620926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.620926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.912918 (E_RNA) where: Base-Base interactions energy: -721.307 where: short stacking energy: -302.971 Base-Backbone interact. energy: -0.487 local terms energy: -307.119605 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -93.145 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -970.824953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.824953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.529103 (E_RNA) where: Base-Base interactions energy: -672.831 where: short stacking energy: -282.155 Base-Backbone interact. energy: -1.249 local terms energy: -300.449986 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -941.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.576925 (E_RNA) where: Base-Base interactions energy: -667.794 where: short stacking energy: -278.479 Base-Backbone interact. energy: -0.589 local terms energy: -276.193398 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -960.871051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.561283 (E_RNA) where: Base-Base interactions energy: -687.260 where: short stacking energy: -299.685 Base-Backbone interact. energy: -0.633 local terms energy: -275.668070 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -86.231 Dist. restrs. and SS energy: 2.690 (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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -855.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.719419 (E_RNA) where: Base-Base interactions energy: -618.315 where: short stacking energy: -260.134 Base-Backbone interact. energy: -0.900 local terms energy: -249.504064 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: 13.454 (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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -816.568786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.568786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.534637 (E_RNA) where: Base-Base interactions energy: -568.728 where: short stacking energy: -250.298 Base-Backbone interact. energy: 1.901 local terms energy: -259.707493 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -74.503 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1098.045027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.045027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.991362 (E_RNA) where: Base-Base interactions energy: -767.331 where: short stacking energy: -326.015 Base-Backbone interact. energy: -0.637 local terms energy: -332.023640 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -99.726 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1108.553183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.553183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.658317 (E_RNA) where: Base-Base interactions energy: -778.415 where: short stacking energy: -336.941 Base-Backbone interact. energy: 0.753 local terms energy: -333.996539 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -71.824 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -102.992 Dist. restrs. and SS energy: 3.105 (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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1068.683450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.683450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.634609 (E_RNA) where: Base-Base interactions energy: -753.992 where: short stacking energy: -323.509 Base-Backbone interact. energy: 2.752 local terms energy: -320.394103 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -65.505 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -97.500 Dist. restrs. and SS energy: 2.951 (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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1078.351559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.885767 (E_RNA) where: Base-Base interactions energy: -769.884 where: short stacking energy: -314.224 Base-Backbone interact. energy: -1.612 local terms energy: -307.390008 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -89.121 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1029.296121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.296121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.490750 (E_RNA) where: Base-Base interactions energy: -730.201 where: short stacking energy: -301.509 Base-Backbone interact. energy: -0.713 local terms energy: -299.576031 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -86.715 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -969.548145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.548145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.340554 (E_RNA) where: Base-Base interactions energy: -693.746 where: short stacking energy: -293.917 Base-Backbone interact. energy: 0.235 local terms energy: -277.830232 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -941.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.294001 (E_RNA) where: Base-Base interactions energy: -660.029 where: short stacking energy: -284.055 Base-Backbone interact. energy: -1.078 local terms energy: -282.187114 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -74.324 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -948.577291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.577291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.174302 (E_RNA) where: Base-Base interactions energy: -682.863 where: short stacking energy: -281.116 Base-Backbone interact. energy: -1.221 local terms energy: -268.091243 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -82.883 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -868.894169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.894169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.786741 (E_RNA) where: Base-Base interactions energy: -611.451 where: short stacking energy: -262.207 Base-Backbone interact. energy: -0.379 local terms energy: -263.956204 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -82.052 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -782.632781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.632781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.460201 (E_RNA) where: Base-Base interactions energy: -552.252 where: short stacking energy: -217.076 Base-Backbone interact. energy: -1.191 local terms energy: -248.017250 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 18.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1134.376744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.376744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.779439 (E_RNA) where: Base-Base interactions energy: -775.105 where: short stacking energy: -330.684 Base-Backbone interact. energy: -0.428 local terms energy: -361.245774 where: bonds (distance) C4'-P energy: -61.268 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -73.082 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -105.196 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1117.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.311995 (E_RNA) where: Base-Base interactions energy: -775.647 where: short stacking energy: -329.083 Base-Backbone interact. energy: -1.279 local terms energy: -342.386510 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -72.389 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -101.183 Dist. restrs. and SS energy: 1.906 (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: 265 Temperature: 1.000000 Total energy: -1075.522982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.522982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.770771 (E_RNA) where: Base-Base interactions energy: -751.466 where: short stacking energy: -317.652 Base-Backbone interact. energy: -1.317 local terms energy: -324.988372 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -92.104 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1065.536536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.536536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.038482 (E_RNA) where: Base-Base interactions energy: -747.095 where: short stacking energy: -320.649 Base-Backbone interact. energy: -0.236 local terms energy: -322.707571 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -101.001 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1034.356781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.356781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.728941 (E_RNA) where: Base-Base interactions energy: -721.477 where: short stacking energy: -305.754 Base-Backbone interact. energy: -0.928 local terms energy: -315.324023 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: 3.372 (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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -948.679210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.679210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.728618 (E_RNA) where: Base-Base interactions energy: -668.274 where: short stacking energy: -278.766 Base-Backbone interact. energy: -0.327 local terms energy: -290.127783 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: 10.049 (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: 265 Temperature: 1.200000 Total energy: -950.717844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.717844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.219171 (E_RNA) where: Base-Base interactions energy: -663.997 where: short stacking energy: -279.808 Base-Backbone interact. energy: 2.772 local terms energy: -291.994516 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -949.750957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.750957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.596691 (E_RNA) where: Base-Base interactions energy: -679.425 where: short stacking energy: -280.134 Base-Backbone interact. energy: -0.180 local terms energy: -271.991706 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -82.638 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -881.106624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.106624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.884561 (E_RNA) where: Base-Base interactions energy: -622.636 where: short stacking energy: -268.099 Base-Backbone interact. energy: -0.822 local terms energy: -270.427400 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 12.778 (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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -775.843201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.843201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.135891 (E_RNA) where: Base-Base interactions energy: -556.046 where: short stacking energy: -222.819 Base-Backbone interact. energy: 2.719 local terms energy: -239.809131 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -62.602 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1106.340683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.340683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.106891 (E_RNA) where: Base-Base interactions energy: -760.577 where: short stacking energy: -325.954 Base-Backbone interact. energy: -1.754 local terms energy: -346.776226 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -99.471 Dist. restrs. and SS energy: 2.766 (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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1107.459682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.459682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.773859 (E_RNA) where: Base-Base interactions energy: -768.319 where: short stacking energy: -324.748 Base-Backbone interact. energy: 2.386 local terms energy: -344.841419 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -95.180 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1075.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.546666 (E_RNA) where: Base-Base interactions energy: -750.051 where: short stacking energy: -316.159 Base-Backbone interact. energy: -0.083 local terms energy: -325.412405 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -92.901 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1075.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.715873 (E_RNA) where: Base-Base interactions energy: -754.904 where: short stacking energy: -313.645 Base-Backbone interact. energy: -0.856 local terms energy: -321.955707 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -66.407 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -93.417 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -992.439571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.272848 (E_RNA) where: Base-Base interactions energy: -689.145 where: short stacking energy: -284.221 Base-Backbone interact. energy: -0.272 local terms energy: -304.856277 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1023.244629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.244629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.131016 (E_RNA) where: Base-Base interactions energy: -729.666 where: short stacking energy: -303.489 Base-Backbone interact. energy: -0.500 local terms energy: -294.964364 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -89.419 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -972.630742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.630742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.000871 (E_RNA) where: Base-Base interactions energy: -676.195 where: short stacking energy: -308.639 Base-Backbone interact. energy: 0.787 local terms energy: -302.592671 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -93.297 Dist. restrs. and SS energy: 5.370 (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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -938.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.699559 (E_RNA) where: Base-Base interactions energy: -668.111 where: short stacking energy: -283.577 Base-Backbone interact. energy: -1.184 local terms energy: -273.405250 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -84.065 Dist. restrs. and SS energy: 3.728 (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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -894.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.819614 (E_RNA) where: Base-Base interactions energy: -641.626 where: short stacking energy: -255.784 Base-Backbone interact. energy: -0.287 local terms energy: -255.906217 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -76.460 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -728.863784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.863784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.769754 (E_RNA) where: Base-Base interactions energy: -515.361 where: short stacking energy: -217.505 Base-Backbone interact. energy: -1.623 local terms energy: -232.786472 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 20.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1116.355887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.355887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.155426 (E_RNA) where: Base-Base interactions energy: -772.556 where: short stacking energy: -328.923 Base-Backbone interact. energy: -0.717 local terms energy: -346.882412 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -99.234 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1102.612984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.612984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.598285 (E_RNA) where: Base-Base interactions energy: -773.076 where: short stacking energy: -315.243 Base-Backbone interact. energy: -1.136 local terms energy: -330.386920 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -96.137 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1070.317525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.317525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.597588 (E_RNA) where: Base-Base interactions energy: -747.841 where: short stacking energy: -312.544 Base-Backbone interact. energy: 8.304 local terms energy: -332.061066 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -96.031 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1047.402833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.402833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.495310 (E_RNA) where: Base-Base interactions energy: -741.809 where: short stacking energy: -317.799 Base-Backbone interact. energy: -0.362 local terms energy: -308.324193 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -86.490 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1007.685546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.685546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.593332 (E_RNA) where: Base-Base interactions energy: -710.808 where: short stacking energy: -309.153 Base-Backbone interact. energy: -0.765 local terms energy: -300.019958 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -973.164735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.164735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.983086 (E_RNA) where: Base-Base interactions energy: -685.706 where: short stacking energy: -288.415 Base-Backbone interact. energy: 0.757 local terms energy: -289.033467 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -84.854 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1015.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.162537 (E_RNA) where: Base-Base interactions energy: -697.104 where: short stacking energy: -305.402 Base-Backbone interact. energy: 0.009 local terms energy: -322.067168 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -947.540052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.540052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.865777 (E_RNA) where: Base-Base interactions energy: -653.094 where: short stacking energy: -266.429 Base-Backbone interact. energy: -1.013 local terms energy: -295.758860 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -78.897 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -883.286437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.286437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.455267 (E_RNA) where: Base-Base interactions energy: -628.963 where: short stacking energy: -265.025 Base-Backbone interact. energy: -1.770 local terms energy: -260.722353 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: 8.169 (S_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: 267 Temperature: 1.350000 Total energy: -840.396896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.396896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.388555 (E_RNA) where: Base-Base interactions energy: -582.253 where: short stacking energy: -244.023 Base-Backbone interact. energy: -0.746 local terms energy: -264.388885 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -69.133 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1122.714602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.714602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.052709 (E_RNA) where: Base-Base interactions energy: -775.912 where: short stacking energy: -318.249 Base-Backbone interact. energy: -1.451 local terms energy: -347.689819 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -99.995 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: 268 Temperature: 0.950000 Total energy: -1105.680775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.680775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.576547 (E_RNA) where: Base-Base interactions energy: -773.208 where: short stacking energy: -328.096 Base-Backbone interact. energy: -2.913 local terms energy: -332.455051 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1060.715290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.715290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.254187 (E_RNA) where: Base-Base interactions energy: -741.658 where: short stacking energy: -309.506 Base-Backbone interact. energy: -0.278 local terms energy: -320.318386 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -52.461 tors. eta vs tors. theta energy: -88.860 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1055.302043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.302043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.627368 (E_RNA) where: Base-Base interactions energy: -748.512 where: short stacking energy: -316.116 Base-Backbone interact. energy: -1.251 local terms energy: -306.863582 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -979.095471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.095471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.150295 (E_RNA) where: Base-Base interactions energy: -676.826 where: short stacking energy: -277.866 Base-Backbone interact. energy: -0.870 local terms energy: -305.453959 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 4.055 (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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -967.766794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.766794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.902838 (E_RNA) where: Base-Base interactions energy: -685.564 where: short stacking energy: -292.853 Base-Backbone interact. energy: -0.118 local terms energy: -284.220651 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -78.073 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -984.131791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.131791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.287588 (E_RNA) where: Base-Base interactions energy: -692.499 where: short stacking energy: -281.323 Base-Backbone interact. energy: -1.654 local terms energy: -293.134543 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -984.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.786379 (E_RNA) where: Base-Base interactions energy: -706.213 where: short stacking energy: -277.507 Base-Backbone interact. energy: 4.247 local terms energy: -283.820963 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -82.313 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -881.991174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.991174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.757292 (E_RNA) where: Base-Base interactions energy: -621.240 where: short stacking energy: -242.068 Base-Backbone interact. energy: 0.210 local terms energy: -263.727324 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: 2.766 (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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -779.397673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.397673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.954204 (E_RNA) where: Base-Base interactions energy: -549.036 where: short stacking energy: -218.211 Base-Backbone interact. energy: -0.758 local terms energy: -241.160188 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -55.442 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1121.427584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.427584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.048220 (E_RNA) where: Base-Base interactions energy: -791.229 where: short stacking energy: -327.204 Base-Backbone interact. energy: -0.901 local terms energy: -330.918172 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -63.042 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -99.868 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1135.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.250030 (E_RNA) where: Base-Base interactions energy: -801.287 where: short stacking energy: -320.158 Base-Backbone interact. energy: -1.435 local terms energy: -335.528744 where: bonds (distance) C4'-P energy: -67.489 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -95.813 Dist. restrs. and SS energy: 2.738 (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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1076.698839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.698839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.531562 (E_RNA) where: Base-Base interactions energy: -737.866 where: short stacking energy: -315.786 Base-Backbone interact. energy: -1.087 local terms energy: -338.579417 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1051.857904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.857904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.089807 (E_RNA) where: Base-Base interactions energy: -731.858 where: short stacking energy: -299.248 Base-Backbone interact. energy: -1.896 local terms energy: -321.335917 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -88.674 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1021.317465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.317465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.474090 (E_RNA) where: Base-Base interactions energy: -714.360 where: short stacking energy: -291.337 Base-Backbone interact. energy: 1.329 local terms energy: -312.443239 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: 4.157 (S_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: 269 Temperature: 1.150000 Total energy: -1001.521689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.521689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.737471 (E_RNA) where: Base-Base interactions energy: -712.268 where: short stacking energy: -284.301 Base-Backbone interact. energy: -0.003 local terms energy: -290.466720 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -936.126967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.126967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.522367 (E_RNA) where: Base-Base interactions energy: -664.627 where: short stacking energy: -276.441 Base-Backbone interact. energy: 3.312 local terms energy: -280.207974 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -82.572 Dist. restrs. and SS energy: 5.395 (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: 269 Temperature: 1.250000 Total energy: -964.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.196021 (E_RNA) where: Base-Base interactions energy: -691.310 where: short stacking energy: -284.636 Base-Backbone interact. energy: -1.280 local terms energy: -274.605832 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -80.307 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -899.044188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.044188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.897944 (E_RNA) where: Base-Base interactions energy: -645.553 where: short stacking energy: -265.538 Base-Backbone interact. energy: -0.264 local terms energy: -257.081544 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -741.216534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.216534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.386649 (E_RNA) where: Base-Base interactions energy: -528.046 where: short stacking energy: -223.813 Base-Backbone interact. energy: 0.303 local terms energy: -224.644432 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1169.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.051115 (E_RNA) where: Base-Base interactions energy: -826.050 where: short stacking energy: -339.788 Base-Backbone interact. energy: -1.491 local terms energy: -344.510380 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -99.634 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1113.951234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.951234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.907815 (E_RNA) where: Base-Base interactions energy: -763.295 where: short stacking energy: -315.758 Base-Backbone interact. energy: -0.787 local terms energy: -351.825851 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -100.261 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1074.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.681137 (E_RNA) where: Base-Base interactions energy: -756.205 where: short stacking energy: -320.001 Base-Backbone interact. energy: -0.974 local terms energy: -317.501875 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1047.088128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.088128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.767458 (E_RNA) where: Base-Base interactions energy: -722.608 where: short stacking energy: -294.527 Base-Backbone interact. energy: -0.490 local terms energy: -326.669289 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -93.967 Dist. restrs. and SS energy: 2.679 (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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1022.500114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.500114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.330862 (E_RNA) where: Base-Base interactions energy: -715.795 where: short stacking energy: -293.633 Base-Backbone interact. energy: -2.194 local terms energy: -305.341862 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -84.101 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -955.548754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.548754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.065702 (E_RNA) where: Base-Base interactions energy: -683.172 where: short stacking energy: -300.081 Base-Backbone interact. energy: 3.254 local terms energy: -285.148242 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: 9.517 (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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -956.013785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.013785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.997794 (E_RNA) where: Base-Base interactions energy: -692.531 where: short stacking energy: -272.463 Base-Backbone interact. energy: 5.783 local terms energy: -272.249889 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. 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: -935.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.605280 (E_RNA) where: Base-Base interactions energy: -656.246 where: short stacking energy: -264.664 Base-Backbone interact. energy: 0.055 local terms energy: -283.413775 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 3.688 (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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -914.422514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.422514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.846163 (E_RNA) where: Base-Base interactions energy: -641.991 where: short stacking energy: -254.769 Base-Backbone interact. energy: -0.087 local terms energy: -274.767596 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -776.154523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.154523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.327813 (E_RNA) where: Base-Base interactions energy: -540.058 where: short stacking energy: -222.921 Base-Backbone interact. energy: -1.112 local terms energy: -253.157745 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -61.948 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1147.236286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.236286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.344020 (E_RNA) where: Base-Base interactions energy: -805.157 where: short stacking energy: -331.889 Base-Backbone interact. energy: -0.171 local terms energy: -345.015851 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -71.835 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -102.020 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1103.003360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.003360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.059022 (E_RNA) where: Base-Base interactions energy: -768.756 where: short stacking energy: -323.011 Base-Backbone interact. energy: -0.421 local terms energy: -336.882055 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -98.734 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1074.748779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.748779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.358208 (E_RNA) where: Base-Base interactions energy: -760.730 where: short stacking energy: -315.150 Base-Backbone interact. energy: -0.769 local terms energy: -314.859083 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -67.197 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1050.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.522140 (E_RNA) where: Base-Base interactions energy: -728.983 where: short stacking energy: -298.218 Base-Backbone interact. energy: -0.724 local terms energy: -323.815210 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -67.875 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -91.989 Dist. restrs. and SS energy: 3.167 (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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1043.382403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.382403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.244807 (E_RNA) where: Base-Base interactions energy: -732.565 where: short stacking energy: -310.945 Base-Backbone interact. energy: -2.632 local terms energy: -311.047069 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -962.112276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.112276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.694310 (E_RNA) where: Base-Base interactions energy: -677.364 where: short stacking energy: -275.545 Base-Backbone interact. energy: -1.891 local terms energy: -285.439350 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -956.659886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.659886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.614878 (E_RNA) where: Base-Base interactions energy: -684.204 where: short stacking energy: -286.901 Base-Backbone interact. energy: 1.591 local terms energy: -282.002596 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -935.836869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.836869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.798304 (E_RNA) where: Base-Base interactions energy: -673.174 where: short stacking energy: -276.696 Base-Backbone interact. energy: -0.830 local terms energy: -264.794324 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -888.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.603713 (E_RNA) where: Base-Base interactions energy: -635.924 where: short stacking energy: -258.313 Base-Backbone interact. energy: 1.973 local terms energy: -259.652792 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -78.096 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -794.187207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.187207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.793472 (E_RNA) where: Base-Base interactions energy: -571.316 where: short stacking energy: -231.374 Base-Backbone interact. energy: -2.466 local terms energy: -233.011304 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 12.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1154.656202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.656202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.399132 (E_RNA) where: Base-Base interactions energy: -803.078 where: short stacking energy: -342.699 Base-Backbone interact. energy: -1.158 local terms energy: -353.163066 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -101.401 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1100.663384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.735289 (E_RNA) where: Base-Base interactions energy: -769.990 where: short stacking energy: -319.119 Base-Backbone interact. energy: -1.562 local terms energy: -332.184087 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -67.387 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -93.702 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1078.834758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.834758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.278057 (E_RNA) where: Base-Base interactions energy: -759.392 where: short stacking energy: -338.374 Base-Backbone interact. energy: -0.928 local terms energy: -320.958056 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -94.655 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1072.631628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.631628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.797835 (E_RNA) where: Base-Base interactions energy: -736.823 where: short stacking energy: -304.171 Base-Backbone interact. energy: -0.975 local terms energy: -335.999461 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -56.630 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1053.222181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.222181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.853459 (E_RNA) where: Base-Base interactions energy: -735.816 where: short stacking energy: -315.608 Base-Backbone interact. energy: 0.293 local terms energy: -321.330426 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -985.890895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.890895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.256159 (E_RNA) where: Base-Base interactions energy: -714.185 where: short stacking energy: -288.826 Base-Backbone interact. energy: -0.168 local terms energy: -276.902640 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -946.443327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.443327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.682238 (E_RNA) where: Base-Base interactions energy: -656.641 where: short stacking energy: -275.621 Base-Backbone interact. energy: 0.166 local terms energy: -293.207567 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -953.756945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.756945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.432050 (E_RNA) where: Base-Base interactions energy: -681.334 where: short stacking energy: -262.267 Base-Backbone interact. energy: -0.344 local terms energy: -273.754694 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 1.675 (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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -917.836170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.836170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.386308 (E_RNA) where: Base-Base interactions energy: -644.738 where: short stacking energy: -275.026 Base-Backbone interact. energy: -1.292 local terms energy: -278.356865 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: 6.550 (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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -801.812931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.812931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.900119 (E_RNA) where: Base-Base interactions energy: -576.981 where: short stacking energy: -246.946 Base-Backbone interact. energy: -1.351 local terms energy: -234.567911 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1142.771666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.771666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.448435 (E_RNA) where: Base-Base interactions energy: -794.314 where: short stacking energy: -328.951 Base-Backbone interact. energy: -0.480 local terms energy: -350.655173 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -101.702 Dist. restrs. and SS energy: 2.677 (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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1093.087377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.087377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.490025 (E_RNA) where: Base-Base interactions energy: -766.718 where: short stacking energy: -327.429 Base-Backbone interact. energy: -1.000 local terms energy: -327.771566 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -98.293 Dist. restrs. and SS energy: 2.403 (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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1078.040314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.040314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.830609 (E_RNA) where: Base-Base interactions energy: -746.280 where: short stacking energy: -322.904 Base-Backbone interact. energy: -0.355 local terms energy: -334.195444 where: bonds (distance) C4'-P energy: -64.697 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -97.358 Dist. restrs. and SS energy: 2.790 (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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1068.899799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.899799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.410897 (E_RNA) where: Base-Base interactions energy: -758.082 where: short stacking energy: -316.748 Base-Backbone interact. energy: -1.066 local terms energy: -313.262532 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -98.020 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1024.890216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.890216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.588840 (E_RNA) where: Base-Base interactions energy: -724.889 where: short stacking energy: -307.322 Base-Backbone interact. energy: -0.261 local terms energy: -300.438687 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -85.716 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1004.497200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.497200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.813071 (E_RNA) where: Base-Base interactions energy: -709.008 where: short stacking energy: -300.814 Base-Backbone interact. energy: -2.582 local terms energy: -297.223496 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -933.360871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.360871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.200769 (E_RNA) where: Base-Base interactions energy: -656.069 where: short stacking energy: -263.332 Base-Backbone interact. energy: -1.463 local terms energy: -279.669128 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: 3.840 (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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -961.229498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.579456 (E_RNA) where: Base-Base interactions energy: -676.731 where: short stacking energy: -276.884 Base-Backbone interact. energy: -0.955 local terms energy: -285.893717 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -80.871 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -944.432072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.432072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.718826 (E_RNA) where: Base-Base interactions energy: -676.277 where: short stacking energy: -281.118 Base-Backbone interact. energy: -0.052 local terms energy: -269.389583 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -828.725128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.725128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.091794 (E_RNA) where: Base-Base interactions energy: -604.235 where: short stacking energy: -247.921 Base-Backbone interact. energy: 1.880 local terms energy: -231.736809 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1139.033926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.033926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.376424 (E_RNA) where: Base-Base interactions energy: -801.853 where: short stacking energy: -335.943 Base-Backbone interact. energy: 1.791 local terms energy: -341.313816 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: 2.342 (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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1105.080303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.080303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.172743 (E_RNA) where: Base-Base interactions energy: -776.577 where: short stacking energy: -334.065 Base-Backbone interact. energy: -0.670 local terms energy: -330.925870 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1077.529027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.529027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.521011 (E_RNA) where: Base-Base interactions energy: -748.045 where: short stacking energy: -301.694 Base-Backbone interact. energy: 0.285 local terms energy: -330.760384 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -66.000 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1061.165642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.165642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.880284 (E_RNA) where: Base-Base interactions energy: -735.682 where: short stacking energy: -296.505 Base-Backbone interact. energy: 0.834 local terms energy: -330.032825 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -69.763 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1046.521039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.521039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.530442 (E_RNA) where: Base-Base interactions energy: -723.586 where: short stacking energy: -308.724 Base-Backbone interact. energy: -0.728 local terms energy: -323.216694 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -95.510 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -989.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.551612 (E_RNA) where: Base-Base interactions energy: -709.952 where: short stacking energy: -295.466 Base-Backbone interact. energy: 3.255 local terms energy: -286.854393 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -952.694813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.694813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.152461 (E_RNA) where: Base-Base interactions energy: -686.716 where: short stacking energy: -290.055 Base-Backbone interact. energy: 0.407 local terms energy: -270.843898 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -81.806 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -945.937893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.937893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.843645 (E_RNA) where: Base-Base interactions energy: -666.831 where: short stacking energy: -280.678 Base-Backbone interact. energy: 0.576 local terms energy: -284.589240 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -83.508 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -903.360128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.360128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.652983 (E_RNA) where: Base-Base interactions energy: -626.771 where: short stacking energy: -255.367 Base-Backbone interact. energy: -1.540 local terms energy: -276.341450 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -837.064225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.064225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.780524 (E_RNA) where: Base-Base interactions energy: -591.775 where: short stacking energy: -246.556 Base-Backbone interact. energy: -1.132 local terms energy: -249.874297 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -64.545 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1145.749358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.749358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.764419 (E_RNA) where: Base-Base interactions energy: -811.722 where: short stacking energy: -342.799 Base-Backbone interact. energy: -0.291 local terms energy: -335.751478 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -104.028 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1096.441685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.441685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.968901 (E_RNA) where: Base-Base interactions energy: -769.302 where: short stacking energy: -327.661 Base-Backbone interact. energy: -2.853 local terms energy: -326.814018 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -101.875 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1074.222240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.421913 (E_RNA) where: Base-Base interactions energy: -743.454 where: short stacking energy: -313.419 Base-Backbone interact. energy: 0.349 local terms energy: -333.317113 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -96.362 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1063.489484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.489484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.445691 (E_RNA) where: Base-Base interactions energy: -753.533 where: short stacking energy: -310.848 Base-Backbone interact. energy: -0.247 local terms energy: -312.665275 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -54.454 tors. eta vs tors. theta energy: -95.593 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1027.088563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.088563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.677630 (E_RNA) where: Base-Base interactions energy: -712.194 where: short stacking energy: -294.631 Base-Backbone interact. energy: -0.878 local terms energy: -315.605065 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -86.741 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -953.172049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.172049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.917357 (E_RNA) where: Base-Base interactions energy: -672.154 where: short stacking energy: -270.460 Base-Backbone interact. energy: -0.289 local terms energy: -286.474114 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 5.745 (S_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: 275 Temperature: 1.200000 Total energy: -987.152334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.152334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.806914 (E_RNA) where: Base-Base interactions energy: -695.679 where: short stacking energy: -292.777 Base-Backbone interact. energy: -0.612 local terms energy: -297.515444 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: 6.655 (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: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -908.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.425318 (E_RNA) where: Base-Base interactions energy: -640.948 where: short stacking energy: -269.337 Base-Backbone interact. energy: -0.193 local terms energy: -274.284126 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -83.905 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -933.667196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.667196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.921852 (E_RNA) where: Base-Base interactions energy: -644.328 where: short stacking energy: -263.135 Base-Backbone interact. energy: 0.880 local terms energy: -294.474405 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -850.691451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.691451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.426297 (E_RNA) where: Base-Base interactions energy: -625.941 where: short stacking energy: -259.436 Base-Backbone interact. energy: -0.662 local terms energy: -232.823578 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: 8.735 (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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1142.744209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.744209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.920592 (E_RNA) where: Base-Base interactions energy: -815.906 where: short stacking energy: -334.835 Base-Backbone interact. energy: -1.530 local terms energy: -327.485087 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -100.547 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1105.422757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.422757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.558524 (E_RNA) where: Base-Base interactions energy: -771.486 where: short stacking energy: -330.699 Base-Backbone interact. energy: -1.051 local terms energy: -335.020916 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -100.611 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1081.907173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.907173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.664921 (E_RNA) where: Base-Base interactions energy: -758.159 where: short stacking energy: -321.814 Base-Backbone interact. energy: 1.473 local terms energy: -327.979123 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1066.744785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.744785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.384992 (E_RNA) where: Base-Base interactions energy: -758.718 where: short stacking energy: -318.369 Base-Backbone interact. energy: -1.692 local terms energy: -306.975074 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -87.753 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1041.065933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.065933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.156434 (E_RNA) where: Base-Base interactions energy: -738.714 where: short stacking energy: -316.576 Base-Backbone interact. energy: 4.104 local terms energy: -308.546680 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 2.091 (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: 276 Temperature: 1.150000 Total energy: -979.965410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.965410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.163075 (E_RNA) where: Base-Base interactions energy: -709.298 where: short stacking energy: -296.461 Base-Backbone interact. energy: -1.704 local terms energy: -270.161337 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -962.980604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.980604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.215182 (E_RNA) where: Base-Base interactions energy: -678.785 where: short stacking energy: -285.139 Base-Backbone interact. energy: -1.552 local terms energy: -290.878147 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -927.735467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.735467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.550576 (E_RNA) where: Base-Base interactions energy: -650.217 where: short stacking energy: -273.688 Base-Backbone interact. energy: -1.618 local terms energy: -282.716038 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -87.488 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -946.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.423040 (E_RNA) where: Base-Base interactions energy: -680.397 where: short stacking energy: -278.617 Base-Backbone interact. energy: -1.427 local terms energy: -269.599433 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -848.470258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.470258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.615338 (E_RNA) where: Base-Base interactions energy: -612.268 where: short stacking energy: -262.184 Base-Backbone interact. energy: -0.524 local terms energy: -246.824011 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1142.843261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.843261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.086129 (E_RNA) where: Base-Base interactions energy: -801.829 where: short stacking energy: -344.485 Base-Backbone interact. energy: -1.072 local terms energy: -343.184894 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -102.803 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1104.738960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.738960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.427731 (E_RNA) where: Base-Base interactions energy: -782.241 where: short stacking energy: -336.493 Base-Backbone interact. energy: -0.357 local terms energy: -324.829586 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -102.321 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1075.183061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.183061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.307415 (E_RNA) where: Base-Base interactions energy: -754.332 where: short stacking energy: -321.205 Base-Backbone interact. energy: -0.541 local terms energy: -323.434194 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -75.277 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: 3.124 (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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1055.164198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.164198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.389480 (E_RNA) where: Base-Base interactions energy: -735.324 where: short stacking energy: -312.416 Base-Backbone interact. energy: -1.246 local terms energy: -319.818973 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -94.390 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1052.684814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.411309 (E_RNA) where: Base-Base interactions energy: -730.967 where: short stacking energy: -290.830 Base-Backbone interact. energy: -1.091 local terms energy: -323.353163 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -67.634 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -92.860 Dist. restrs. and SS energy: 2.726 (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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -996.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.409995 (E_RNA) where: Base-Base interactions energy: -718.056 where: short stacking energy: -292.176 Base-Backbone interact. energy: -1.414 local terms energy: -281.940270 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: 4.786 (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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -965.560384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.560384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.177327 (E_RNA) where: Base-Base interactions energy: -677.629 where: short stacking energy: -289.747 Base-Backbone interact. energy: -1.559 local terms energy: -289.988948 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -935.304595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.304595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.781229 (E_RNA) where: Base-Base interactions energy: -657.161 where: short stacking energy: -282.970 Base-Backbone interact. energy: -1.074 local terms energy: -280.546131 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -888.322560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.322560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.988619 (E_RNA) where: Base-Base interactions energy: -618.501 where: short stacking energy: -252.496 Base-Backbone interact. energy: -0.411 local terms energy: -274.076677 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -833.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.822917 (E_RNA) where: Base-Base interactions energy: -565.476 where: short stacking energy: -232.520 Base-Backbone interact. energy: -1.085 local terms energy: -272.262347 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: 4.996 (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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1142.106227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.106227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.185673 (E_RNA) where: Base-Base interactions energy: -801.960 where: short stacking energy: -338.179 Base-Backbone interact. energy: -0.568 local terms energy: -341.657430 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -67.678 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1096.514391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.514391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.659693 (E_RNA) where: Base-Base interactions energy: -759.479 where: short stacking energy: -322.073 Base-Backbone interact. energy: -0.289 local terms energy: -339.891372 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -104.782 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1064.705753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.705753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.392594 (E_RNA) where: Base-Base interactions energy: -763.395 where: short stacking energy: -318.105 Base-Backbone interact. energy: 0.691 local terms energy: -302.689347 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -86.432 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1052.896901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.896901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.799244 (E_RNA) where: Base-Base interactions energy: -742.316 where: short stacking energy: -313.314 Base-Backbone interact. energy: 0.916 local terms energy: -314.398975 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -100.764 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -985.008180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.102040 (E_RNA) where: Base-Base interactions energy: -694.239 where: short stacking energy: -285.308 Base-Backbone interact. energy: 0.321 local terms energy: -295.183953 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: 4.094 (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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1021.833077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.833077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.179268 (E_RNA) where: Base-Base interactions energy: -714.420 where: short stacking energy: -300.823 Base-Backbone interact. energy: -0.365 local terms energy: -309.394174 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -91.570 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -958.053047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.988481 (E_RNA) where: Base-Base interactions energy: -669.562 where: short stacking energy: -286.791 Base-Backbone interact. energy: 0.449 local terms energy: -295.875308 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -86.909 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -914.173583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.173583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.311873 (E_RNA) where: Base-Base interactions energy: -643.289 where: short stacking energy: -261.451 Base-Backbone interact. energy: 0.379 local terms energy: -273.401323 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -834.512972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.512972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.257411 (E_RNA) where: Base-Base interactions energy: -587.982 where: short stacking energy: -237.802 Base-Backbone interact. energy: -1.313 local terms energy: -261.962239 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -69.328 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: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -890.667778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.667778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.867269 (E_RNA) where: Base-Base interactions energy: -633.557 where: short stacking energy: -265.201 Base-Backbone interact. energy: 3.332 local terms energy: -262.642276 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -87.054 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1139.212286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.212286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.046445 (E_RNA) where: Base-Base interactions energy: -797.286 where: short stacking energy: -345.902 Base-Backbone interact. energy: -1.112 local terms energy: -342.649127 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1103.373262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.373262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.286627 (E_RNA) where: Base-Base interactions energy: -769.592 where: short stacking energy: -337.968 Base-Backbone interact. energy: -0.332 local terms energy: -337.363270 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -97.595 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1060.190660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.190660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.159644 (E_RNA) where: Base-Base interactions energy: -727.188 where: short stacking energy: -317.099 Base-Backbone interact. energy: -1.149 local terms energy: -332.821947 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -92.727 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1048.887034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.887034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.807759 (E_RNA) where: Base-Base interactions energy: -735.246 where: short stacking energy: -316.642 Base-Backbone interact. energy: -0.308 local terms energy: -317.254448 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -88.758 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -977.044438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.044438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.072091 (E_RNA) where: Base-Base interactions energy: -683.039 where: short stacking energy: -280.374 Base-Backbone interact. energy: -0.838 local terms energy: -298.195324 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1016.855923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.855923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.702665 (E_RNA) where: Base-Base interactions energy: -707.674 where: short stacking energy: -301.412 Base-Backbone interact. energy: -0.546 local terms energy: -310.483542 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -91.941 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -966.940972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.745259 (E_RNA) where: Base-Base interactions energy: -683.018 where: short stacking energy: -288.275 Base-Backbone interact. energy: -0.476 local terms energy: -289.250607 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -84.605 Dist. restrs. and SS energy: 5.804 (S_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: 279 Temperature: 1.250000 Total energy: -869.647179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.647179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.883982 (E_RNA) where: Base-Base interactions energy: -619.859 where: short stacking energy: -261.703 Base-Backbone interact. energy: 0.270 local terms energy: -259.294984 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -82.359 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -918.990141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.990141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.456048 (E_RNA) where: Base-Base interactions energy: -636.143 where: short stacking energy: -267.923 Base-Backbone interact. energy: 0.639 local terms energy: -287.952294 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -883.089392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.089392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.990875 (E_RNA) where: Base-Base interactions energy: -633.370 where: short stacking energy: -254.174 Base-Backbone interact. energy: -1.326 local terms energy: -249.295343 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1100.695331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.695331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.784638 (E_RNA) where: Base-Base interactions energy: -759.600 where: short stacking energy: -332.841 Base-Backbone interact. energy: -0.009 local terms energy: -344.175388 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -104.473 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1110.470644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.470644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.260722 (E_RNA) where: Base-Base interactions energy: -788.176 where: short stacking energy: -335.722 Base-Backbone interact. energy: -0.370 local terms energy: -323.714440 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -91.842 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1051.938311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.938311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.140451 (E_RNA) where: Base-Base interactions energy: -746.067 where: short stacking energy: -303.625 Base-Backbone interact. energy: 2.386 local terms energy: -310.459701 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: 2.202 (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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1023.724690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.724690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.442762 (E_RNA) where: Base-Base interactions energy: -714.981 where: short stacking energy: -291.268 Base-Backbone interact. energy: -1.084 local terms energy: -311.377935 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1026.122710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.122710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.449944 (E_RNA) where: Base-Base interactions energy: -737.283 where: short stacking energy: -308.415 Base-Backbone interact. energy: 0.672 local terms energy: -289.838691 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -954.005176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.005176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.142655 (E_RNA) where: Base-Base interactions energy: -684.847 where: short stacking energy: -289.101 Base-Backbone interact. energy: 4.785 local terms energy: -278.080439 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -964.534160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.534160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.496375 (E_RNA) where: Base-Base interactions energy: -672.062 where: short stacking energy: -282.638 Base-Backbone interact. energy: -0.606 local terms energy: -300.828165 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -899.839057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.839057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.977604 (E_RNA) where: Base-Base interactions energy: -627.640 where: short stacking energy: -269.799 Base-Backbone interact. energy: -0.396 local terms energy: -277.941473 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -82.921 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -930.189223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.189223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.259584 (E_RNA) where: Base-Base interactions energy: -658.374 where: short stacking energy: -272.135 Base-Backbone interact. energy: 2.221 local terms energy: -279.106230 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -86.249 Dist. restrs. and SS energy: 5.070 (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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -875.480974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.480974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.329238 (E_RNA) where: Base-Base interactions energy: -637.367 where: short stacking energy: -269.018 Base-Backbone interact. energy: -1.388 local terms energy: -242.574535 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1116.672873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.672873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.047146 (E_RNA) where: Base-Base interactions energy: -786.479 where: short stacking energy: -342.160 Base-Backbone interact. energy: -0.647 local terms energy: -331.920663 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -104.836 Dist. restrs. and SS energy: 2.374 (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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1107.160326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.160326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.112146 (E_RNA) where: Base-Base interactions energy: -769.088 where: short stacking energy: -307.779 Base-Backbone interact. energy: -2.242 local terms energy: -338.782334 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -96.960 Dist. restrs. and SS energy: 2.952 (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: 281 Temperature: 1.000000 Total energy: -1062.073036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.073036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.331077 (E_RNA) where: Base-Base interactions energy: -744.433 where: short stacking energy: -323.925 Base-Backbone interact. energy: -0.673 local terms energy: -321.225972 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -68.676 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -93.598 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1088.934957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.992853 (E_RNA) where: Base-Base interactions energy: -771.236 where: short stacking energy: -316.233 Base-Backbone interact. energy: -0.662 local terms energy: -319.094117 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -92.626 Dist. restrs. and SS energy: 2.058 (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: 281 Temperature: 1.100000 Total energy: -1026.447144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.447144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.901824 (E_RNA) where: Base-Base interactions energy: -726.341 where: short stacking energy: -302.300 Base-Backbone interact. energy: -1.547 local terms energy: -302.013988 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -88.000 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -939.157524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.157524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.021049 (E_RNA) where: Base-Base interactions energy: -657.290 where: short stacking energy: -284.701 Base-Backbone interact. energy: 0.204 local terms energy: -290.935068 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -88.223 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -920.546932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.546932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.135286 (E_RNA) where: Base-Base interactions energy: -636.626 where: short stacking energy: -257.063 Base-Backbone interact. energy: 0.431 local terms energy: -287.940033 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 3.588 (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: 281 Temperature: 1.250000 Total energy: -938.515278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.515278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.641632 (E_RNA) where: Base-Base interactions energy: -674.424 where: short stacking energy: -282.190 Base-Backbone interact. energy: -1.359 local terms energy: -266.858433 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -841.455350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.455350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.432010 (E_RNA) where: Base-Base interactions energy: -598.403 where: short stacking energy: -257.359 Base-Backbone interact. energy: 1.201 local terms energy: -253.229533 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -874.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.706822 (E_RNA) where: Base-Base interactions energy: -598.856 where: short stacking energy: -247.832 Base-Backbone interact. energy: 3.811 local terms energy: -285.661761 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1117.736797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.736797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.487095 (E_RNA) where: Base-Base interactions energy: -779.221 where: short stacking energy: -327.893 Base-Backbone interact. energy: -1.248 local terms energy: -339.018072 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -103.198 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1099.149918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.149918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.126955 (E_RNA) where: Base-Base interactions energy: -758.930 where: short stacking energy: -319.320 Base-Backbone interact. energy: 0.158 local terms energy: -341.354695 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -96.408 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1071.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.732261 (E_RNA) where: Base-Base interactions energy: -746.005 where: short stacking energy: -324.567 Base-Backbone interact. energy: 1.149 local terms energy: -327.876788 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1059.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.131347 (E_RNA) where: Base-Base interactions energy: -756.912 where: short stacking energy: -312.055 Base-Backbone interact. energy: -0.766 local terms energy: -303.453661 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -948.880756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.880756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.242753 (E_RNA) where: Base-Base interactions energy: -646.922 where: short stacking energy: -276.242 Base-Backbone interact. energy: -1.748 local terms energy: -310.572600 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1020.513710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.513710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.530156 (E_RNA) where: Base-Base interactions energy: -713.472 where: short stacking energy: -300.932 Base-Backbone interact. energy: -0.673 local terms energy: -309.384424 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -90.762 Dist. restrs. and SS energy: 3.016 (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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -986.628408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.628408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.373612 (E_RNA) where: Base-Base interactions energy: -695.377 where: short stacking energy: -301.327 Base-Backbone interact. energy: 5.886 local terms energy: -299.882002 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -919.218982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.218982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.655114 (E_RNA) where: Base-Base interactions energy: -634.924 where: short stacking energy: -265.715 Base-Backbone interact. energy: 1.146 local terms energy: -293.877181 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -84.767 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -924.238388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.238388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.813036 (E_RNA) where: Base-Base interactions energy: -632.721 where: short stacking energy: -264.028 Base-Backbone interact. energy: 0.014 local terms energy: -295.106879 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -783.298167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.298167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.704625 (E_RNA) where: Base-Base interactions energy: -534.635 where: short stacking energy: -217.714 Base-Backbone interact. energy: -0.806 local terms energy: -255.263626 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -51.327 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1117.994997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.994997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.394515 (E_RNA) where: Base-Base interactions energy: -777.686 where: short stacking energy: -328.145 Base-Backbone interact. energy: -0.991 local terms energy: -341.718026 where: bonds (distance) C4'-P energy: -69.439 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -95.391 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1100.073562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.073562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.484495 (E_RNA) where: Base-Base interactions energy: -761.641 where: short stacking energy: -329.161 Base-Backbone interact. energy: -2.112 local terms energy: -338.731932 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -98.677 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1061.678116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.678116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.453939 (E_RNA) where: Base-Base interactions energy: -731.208 where: short stacking energy: -310.249 Base-Backbone interact. energy: 2.789 local terms energy: -336.035799 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -98.175 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1060.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.066289 (E_RNA) where: Base-Base interactions energy: -745.341 where: short stacking energy: -319.406 Base-Backbone interact. energy: 0.314 local terms energy: -317.039089 where: bonds (distance) C4'-P energy: -58.026 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -90.157 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -971.415784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.415784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.682053 (E_RNA) where: Base-Base interactions energy: -680.456 where: short stacking energy: -298.405 Base-Backbone interact. energy: 1.001 local terms energy: -303.227507 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -85.088 Dist. restrs. and SS energy: 11.266 (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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1016.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.263443 (E_RNA) where: Base-Base interactions energy: -728.990 where: short stacking energy: -306.210 Base-Backbone interact. energy: -0.390 local terms energy: -288.882917 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -84.492 Dist. restrs. and SS energy: 2.255 (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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -957.862079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.862079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.491242 (E_RNA) where: Base-Base interactions energy: -681.956 where: short stacking energy: -283.944 Base-Backbone interact. energy: -0.071 local terms energy: -283.463932 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -83.813 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -940.848756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.848756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.402057 (E_RNA) where: Base-Base interactions energy: -654.593 where: short stacking energy: -279.196 Base-Backbone interact. energy: -2.543 local terms energy: -287.266102 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: 3.553 (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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -890.197310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.197310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.298500 (E_RNA) where: Base-Base interactions energy: -626.087 where: short stacking energy: -265.929 Base-Backbone interact. energy: -1.869 local terms energy: -265.342662 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -867.925920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.925920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.298684 (E_RNA) where: Base-Base interactions energy: -625.279 where: short stacking energy: -239.556 Base-Backbone interact. energy: -2.094 local terms energy: -244.925962 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 4.373 (S_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: -1114.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.353393 (E_RNA) where: Base-Base interactions energy: -753.436 where: short stacking energy: -322.076 Base-Backbone interact. energy: -0.349 local terms energy: -363.568304 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -100.701 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1086.872111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.872111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.996578 (E_RNA) where: Base-Base interactions energy: -748.737 where: short stacking energy: -306.864 Base-Backbone interact. energy: -0.528 local terms energy: -338.730983 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1096.778621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.778621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.390169 (E_RNA) where: Base-Base interactions energy: -768.061 where: short stacking energy: -321.538 Base-Backbone interact. energy: -2.634 local terms energy: -326.695806 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1070.906658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.906658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.778986 (E_RNA) where: Base-Base interactions energy: -751.637 where: short stacking energy: -311.334 Base-Backbone interact. energy: 0.289 local terms energy: -322.430088 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -56.130 tors. eta vs tors. theta energy: -85.000 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1050.380751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.380751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.032063 (E_RNA) where: Base-Base interactions energy: -737.453 where: short stacking energy: -305.621 Base-Backbone interact. energy: 0.520 local terms energy: -317.099054 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -95.989 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -958.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.354392 (E_RNA) where: Base-Base interactions energy: -667.128 where: short stacking energy: -279.352 Base-Backbone interact. energy: -0.675 local terms energy: -299.551702 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -981.514477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.514477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.371065 (E_RNA) where: Base-Base interactions energy: -685.750 where: short stacking energy: -294.733 Base-Backbone interact. energy: -1.186 local terms energy: -298.434861 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -92.980 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -956.705657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.705657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.888671 (E_RNA) where: Base-Base interactions energy: -690.699 where: short stacking energy: -291.131 Base-Backbone interact. energy: 0.129 local terms energy: -269.319400 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 3.183 (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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -911.419098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.419098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.260650 (E_RNA) where: Base-Base interactions energy: -635.477 where: short stacking energy: -269.018 Base-Backbone interact. energy: -0.850 local terms energy: -280.933626 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: 5.842 (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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -834.126397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.126397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.931154 (E_RNA) where: Base-Base interactions energy: -586.820 where: short stacking energy: -239.168 Base-Backbone interact. energy: -0.701 local terms energy: -263.410352 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: 16.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1129.507563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.507563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.161112 (E_RNA) where: Base-Base interactions energy: -788.175 where: short stacking energy: -331.749 Base-Backbone interact. energy: 0.432 local terms energy: -344.418827 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -69.458 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -103.014 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1114.374985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.374985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.804669 (E_RNA) where: Base-Base interactions energy: -779.928 where: short stacking energy: -329.030 Base-Backbone interact. energy: 2.738 local terms energy: -340.614372 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -97.725 Dist. restrs. and SS energy: 3.430 (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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1026.264519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.264519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.176079 (E_RNA) where: Base-Base interactions energy: -716.744 where: short stacking energy: -307.691 Base-Backbone interact. energy: -0.361 local terms energy: -310.071338 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1056.380004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.380004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.013917 (E_RNA) where: Base-Base interactions energy: -731.379 where: short stacking energy: -312.912 Base-Backbone interact. energy: 0.075 local terms energy: -328.710498 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -94.070 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1012.271617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.271617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.684698 (E_RNA) where: Base-Base interactions energy: -714.984 where: short stacking energy: -297.235 Base-Backbone interact. energy: 0.021 local terms energy: -301.721548 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -984.997380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.997380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.019859 (E_RNA) where: Base-Base interactions energy: -682.023 where: short stacking energy: -279.394 Base-Backbone interact. energy: 1.641 local terms energy: -310.638533 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -87.937 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -950.020432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.020432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.455662 (E_RNA) where: Base-Base interactions energy: -645.885 where: short stacking energy: -273.964 Base-Backbone interact. energy: -1.449 local terms energy: -310.121948 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -90.063 Dist. restrs. and SS energy: 7.435 (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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -936.209269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.209269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.790707 (E_RNA) where: Base-Base interactions energy: -662.516 where: short stacking energy: -270.373 Base-Backbone interact. energy: -0.574 local terms energy: -279.700433 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -62.925 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -78.267 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -912.967999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.967999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.684830 (E_RNA) where: Base-Base interactions energy: -662.671 where: short stacking energy: -279.561 Base-Backbone interact. energy: -0.337 local terms energy: -255.677068 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -81.606 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -827.682977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.682977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.780289 (E_RNA) where: Base-Base interactions energy: -591.797 where: short stacking energy: -249.663 Base-Backbone interact. energy: -1.976 local terms energy: -247.007081 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -66.349 Dist. restrs. and SS energy: 13.097 (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: 286 Temperature: 0.900000 Total energy: -1121.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.791397 (E_RNA) where: Base-Base interactions energy: -774.134 where: short stacking energy: -338.035 Base-Backbone interact. energy: -0.418 local terms energy: -349.239324 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -74.744 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -97.890 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1095.991435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.991435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.881437 (E_RNA) where: Base-Base interactions energy: -766.072 where: short stacking energy: -337.749 Base-Backbone interact. energy: -0.324 local terms energy: -332.485142 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -99.114 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1073.289085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.289085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.564877 (E_RNA) where: Base-Base interactions energy: -748.669 where: short stacking energy: -307.740 Base-Backbone interact. energy: -0.390 local terms energy: -325.506345 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -90.776 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1042.897242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.897242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.336915 (E_RNA) where: Base-Base interactions energy: -734.823 where: short stacking energy: -306.116 Base-Backbone interact. energy: -1.313 local terms energy: -310.200701 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -91.429 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1023.336955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.336955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.777236 (E_RNA) where: Base-Base interactions energy: -742.378 where: short stacking energy: -310.185 Base-Backbone interact. energy: 0.161 local terms energy: -284.560039 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -66.251 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -88.635 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -981.761051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.761051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.964979 (E_RNA) where: Base-Base interactions energy: -696.956 where: short stacking energy: -296.744 Base-Backbone interact. energy: -1.139 local terms energy: -288.869948 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -87.175 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -934.530427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.530427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.447337 (E_RNA) where: Base-Base interactions energy: -674.691 where: short stacking energy: -273.636 Base-Backbone interact. energy: -1.034 local terms energy: -261.722343 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -900.175280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.175280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.660081 (E_RNA) where: Base-Base interactions energy: -636.543 where: short stacking energy: -268.101 Base-Backbone interact. energy: 0.625 local terms energy: -270.741937 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: 6.485 (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: 286 Temperature: 1.300000 Total energy: -891.560379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.560379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.379346 (E_RNA) where: Base-Base interactions energy: -633.964 where: short stacking energy: -252.203 Base-Backbone interact. energy: -0.485 local terms energy: -258.930096 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -825.121731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.306276 (E_RNA) where: Base-Base interactions energy: -603.014 where: short stacking energy: -251.962 Base-Backbone interact. energy: -0.596 local terms energy: -229.696000 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1111.069818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.069818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.658478 (E_RNA) where: Base-Base interactions energy: -787.329 where: short stacking energy: -314.046 Base-Backbone interact. energy: -2.422 local terms energy: -323.907254 where: bonds (distance) C4'-P energy: -66.876 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1095.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.898625 (E_RNA) where: Base-Base interactions energy: -760.980 where: short stacking energy: -317.236 Base-Backbone interact. energy: 0.150 local terms energy: -338.068532 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1069.591907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.591907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.048536 (E_RNA) where: Base-Base interactions energy: -758.709 where: short stacking energy: -311.493 Base-Backbone interact. energy: -0.552 local terms energy: -313.787435 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -94.031 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1053.807310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.807310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.879341 (E_RNA) where: Base-Base interactions energy: -741.902 where: short stacking energy: -303.827 Base-Backbone interact. energy: 1.337 local terms energy: -314.314395 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1059.882437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.882437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.798327 (E_RNA) where: Base-Base interactions energy: -734.174 where: short stacking energy: -310.654 Base-Backbone interact. energy: 0.987 local terms energy: -328.611584 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -94.771 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -983.273786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.273786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.419735 (E_RNA) where: Base-Base interactions energy: -697.958 where: short stacking energy: -295.494 Base-Backbone interact. energy: -0.015 local terms energy: -291.446070 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -73.748 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -84.585 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -942.528852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.528852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.480078 (E_RNA) where: Base-Base interactions energy: -662.400 where: short stacking energy: -261.767 Base-Backbone interact. energy: 0.409 local terms energy: -283.489023 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: 2.951 (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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -885.181913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.181913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.387294 (E_RNA) where: Base-Base interactions energy: -621.493 where: short stacking energy: -258.217 Base-Backbone interact. energy: -0.686 local terms energy: -268.208569 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -67.570 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -882.283641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.283641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.124147 (E_RNA) where: Base-Base interactions energy: -620.310 where: short stacking energy: -261.558 Base-Backbone interact. energy: -1.166 local terms energy: -264.648098 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -803.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.421545 (E_RNA) where: Base-Base interactions energy: -555.550 where: short stacking energy: -230.010 Base-Backbone interact. energy: 4.274 local terms energy: -262.145871 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1119.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.571314 (E_RNA) where: Base-Base interactions energy: -784.709 where: short stacking energy: -330.773 Base-Backbone interact. energy: -1.022 local terms energy: -336.839913 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -96.773 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1084.142475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.142475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.115341 (E_RNA) where: Base-Base interactions energy: -752.167 where: short stacking energy: -317.299 Base-Backbone interact. energy: 1.036 local terms energy: -335.983636 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -72.212 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -94.611 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1057.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.883877 (E_RNA) where: Base-Base interactions energy: -741.668 where: short stacking energy: -316.976 Base-Backbone interact. energy: 2.415 local terms energy: -318.631135 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1061.223647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.223647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.825217 (E_RNA) where: Base-Base interactions energy: -737.965 where: short stacking energy: -307.975 Base-Backbone interact. energy: 1.561 local terms energy: -328.421310 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -72.135 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -93.611 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1063.394288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.394288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.432360 (E_RNA) where: Base-Base interactions energy: -746.625 where: short stacking energy: -323.542 Base-Backbone interact. energy: -1.220 local terms energy: -318.586925 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -94.515 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -961.108414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.108414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.020366 (E_RNA) where: Base-Base interactions energy: -675.591 where: short stacking energy: -278.586 Base-Backbone interact. energy: 1.288 local terms energy: -290.717488 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -945.931108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.931108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.744769 (E_RNA) where: Base-Base interactions energy: -650.389 where: short stacking energy: -273.104 Base-Backbone interact. energy: -1.174 local terms energy: -297.181733 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -83.309 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -929.008417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.008417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.924567 (E_RNA) where: Base-Base interactions energy: -662.784 where: short stacking energy: -274.534 Base-Backbone interact. energy: -1.296 local terms energy: -271.843670 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -857.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.996927 (E_RNA) where: Base-Base interactions energy: -613.636 where: short stacking energy: -257.196 Base-Backbone interact. energy: 0.040 local terms energy: -251.400805 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 7.126 (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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -833.028494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.028494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.892860 (E_RNA) where: Base-Base interactions energy: -591.595 where: short stacking energy: -251.235 Base-Backbone interact. energy: -0.164 local terms energy: -251.133484 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 9.864 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1125.215194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.215194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.176943 (E_RNA) where: Base-Base interactions energy: -787.837 where: short stacking energy: -327.536 Base-Backbone interact. energy: -2.024 local terms energy: -338.316123 where: bonds (distance) C4'-P energy: -66.107 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -98.457 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1091.579404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.579404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.870761 (E_RNA) where: Base-Base interactions energy: -754.707 where: short stacking energy: -330.888 Base-Backbone interact. energy: -0.507 local terms energy: -339.657564 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -100.131 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1095.843884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.843884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.038957 (E_RNA) where: Base-Base interactions energy: -766.402 where: short stacking energy: -333.331 Base-Backbone interact. energy: -1.349 local terms energy: -330.288245 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -100.413 Dist. restrs. and SS energy: 2.195 (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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1084.234819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.234819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.951418 (E_RNA) where: Base-Base interactions energy: -751.105 where: short stacking energy: -306.248 Base-Backbone interact. energy: -0.758 local terms energy: -335.088394 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -94.203 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1045.053262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.053262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.250499 (E_RNA) where: Base-Base interactions energy: -740.793 where: short stacking energy: -301.273 Base-Backbone interact. energy: -2.100 local terms energy: -304.358047 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -88.382 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -959.674839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.674839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.737939 (E_RNA) where: Base-Base interactions energy: -656.113 where: short stacking energy: -278.975 Base-Backbone interact. energy: -2.013 local terms energy: -304.612120 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -85.720 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -955.973632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.973632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.074743 (E_RNA) where: Base-Base interactions energy: -676.689 where: short stacking energy: -266.891 Base-Backbone interact. energy: 0.451 local terms energy: -282.837554 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -79.683 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -937.224018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.224018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.459674 (E_RNA) where: Base-Base interactions energy: -653.977 where: short stacking energy: -268.275 Base-Backbone interact. energy: 0.915 local terms energy: -291.397225 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -79.618 Dist. restrs. and SS energy: 7.236 (S_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: -888.452803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.452803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.017046 (E_RNA) where: Base-Base interactions energy: -632.473 where: short stacking energy: -261.489 Base-Backbone interact. energy: -1.412 local terms energy: -263.132139 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -826.390725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.390725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.235243 (E_RNA) where: Base-Base interactions energy: -585.969 where: short stacking energy: -258.007 Base-Backbone interact. energy: -1.244 local terms energy: -248.022866 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1110.713082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.713082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.369288 (E_RNA) where: Base-Base interactions energy: -780.320 where: short stacking energy: -321.787 Base-Backbone interact. energy: -1.621 local terms energy: -330.428308 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1101.752600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.752600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.645810 (E_RNA) where: Base-Base interactions energy: -765.094 where: short stacking energy: -328.823 Base-Backbone interact. energy: -0.314 local terms energy: -338.238317 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -96.425 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1074.824907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.824907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.872817 (E_RNA) where: Base-Base interactions energy: -767.020 where: short stacking energy: -330.115 Base-Backbone interact. energy: -2.443 local terms energy: -307.410193 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -89.889 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1068.997664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.997664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.978619 (E_RNA) where: Base-Base interactions energy: -750.252 where: short stacking energy: -323.125 Base-Backbone interact. energy: -1.175 local terms energy: -320.551840 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -99.769 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1059.619618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.619618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.857209 (E_RNA) where: Base-Base interactions energy: -753.195 where: short stacking energy: -317.027 Base-Backbone interact. energy: -1.670 local terms energy: -305.991938 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -96.215 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -941.752609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.752609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.546283 (E_RNA) where: Base-Base interactions energy: -671.540 where: short stacking energy: -276.907 Base-Backbone interact. energy: -0.973 local terms energy: -274.033298 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -977.673846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.673846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.724859 (E_RNA) where: Base-Base interactions energy: -701.471 where: short stacking energy: -308.451 Base-Backbone interact. energy: -0.812 local terms energy: -279.441125 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -929.320850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.320850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.657541 (E_RNA) where: Base-Base interactions energy: -657.944 where: short stacking energy: -279.177 Base-Backbone interact. energy: -2.096 local terms energy: -277.617846 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -74.141 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -885.317404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.317404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.266593 (E_RNA) where: Base-Base interactions energy: -625.539 where: short stacking energy: -271.032 Base-Backbone interact. energy: -0.630 local terms energy: -266.097773 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -815.346561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.346561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.442561 (E_RNA) where: Base-Base interactions energy: -585.262 where: short stacking energy: -243.085 Base-Backbone interact. energy: -1.344 local terms energy: -236.836554 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 8.096 (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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1133.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.758917 (E_RNA) where: Base-Base interactions energy: -782.957 where: short stacking energy: -330.169 Base-Backbone interact. energy: -0.814 local terms energy: -351.988438 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -97.038 Dist. restrs. and SS energy: 2.640 (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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1090.843228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.843228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.926782 (E_RNA) where: Base-Base interactions energy: -768.820 where: short stacking energy: -330.280 Base-Backbone interact. energy: -0.704 local terms energy: -323.402376 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -53.452 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1081.223133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.223133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.532290 (E_RNA) where: Base-Base interactions energy: -763.099 where: short stacking energy: -309.827 Base-Backbone interact. energy: 0.009 local terms energy: -321.442159 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -95.433 Dist. restrs. and SS energy: 3.309 (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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1071.790103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.691360 (E_RNA) where: Base-Base interactions energy: -742.656 where: short stacking energy: -318.459 Base-Backbone interact. energy: -2.127 local terms energy: -329.908365 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -100.500 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1042.358721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.292011 (E_RNA) where: Base-Base interactions energy: -736.182 where: short stacking energy: -296.035 Base-Backbone interact. energy: -0.254 local terms energy: -308.855995 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -966.845661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.845661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.881657 (E_RNA) where: Base-Base interactions energy: -689.104 where: short stacking energy: -298.818 Base-Backbone interact. energy: -1.181 local terms energy: -283.596261 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -933.305728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.305728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.809072 (E_RNA) where: Base-Base interactions energy: -645.614 where: short stacking energy: -259.260 Base-Backbone interact. energy: 0.230 local terms energy: -290.424433 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -890.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.602569 (E_RNA) where: Base-Base interactions energy: -626.123 where: short stacking energy: -256.540 Base-Backbone interact. energy: 0.165 local terms energy: -276.644891 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -904.021894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.021894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.160272 (E_RNA) where: Base-Base interactions energy: -647.588 where: short stacking energy: -265.079 Base-Backbone interact. energy: -0.540 local terms energy: -264.031855 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -71.851 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -870.822054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.822054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.958033 (E_RNA) where: Base-Base interactions energy: -609.626 where: short stacking energy: -255.170 Base-Backbone interact. energy: 2.168 local terms energy: -271.500079 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -69.552 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1117.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.264058 (E_RNA) where: Base-Base interactions energy: -779.010 where: short stacking energy: -343.644 Base-Backbone interact. energy: -0.557 local terms energy: -341.696382 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -75.140 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -97.580 Dist. restrs. and SS energy: 3.744 (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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1102.815282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.254699 (E_RNA) where: Base-Base interactions energy: -772.601 where: short stacking energy: -330.912 Base-Backbone interact. energy: -1.536 local terms energy: -332.118136 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -55.053 tors. eta vs tors. theta energy: -91.912 Dist. restrs. and SS energy: 3.439 (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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1104.412448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.412448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.677437 (E_RNA) where: Base-Base interactions energy: -776.467 where: short stacking energy: -321.055 Base-Backbone interact. energy: -0.952 local terms energy: -329.257744 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -90.522 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1096.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.786123 (E_RNA) where: Base-Base interactions energy: -754.080 where: short stacking energy: -333.569 Base-Backbone interact. energy: -1.472 local terms energy: -344.234498 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -95.848 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1017.678925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.678925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.102832 (E_RNA) where: Base-Base interactions energy: -722.471 where: short stacking energy: -297.687 Base-Backbone interact. energy: 0.394 local terms energy: -298.025978 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -92.403 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -998.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.237813 (E_RNA) where: Base-Base interactions energy: -685.705 where: short stacking energy: -279.701 Base-Backbone interact. energy: -1.257 local terms energy: -312.276351 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -917.427907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.256046 (E_RNA) where: Base-Base interactions energy: -649.815 where: short stacking energy: -271.725 Base-Backbone interact. energy: -1.415 local terms energy: -276.026498 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -896.458234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.458234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.351764 (E_RNA) where: Base-Base interactions energy: -622.744 where: short stacking energy: -270.987 Base-Backbone interact. energy: 0.454 local terms energy: -278.061788 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -72.739 Dist. restrs. and SS energy: 3.894 (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: 292 Temperature: 1.300000 Total energy: -868.879688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.879688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.170962 (E_RNA) where: Base-Base interactions energy: -624.645 where: short stacking energy: -263.395 Base-Backbone interact. energy: -1.093 local terms energy: -248.433042 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 5.291 (S_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: 292 Temperature: 1.350000 Total energy: -823.958133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.958133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.312031 (E_RNA) where: Base-Base interactions energy: -601.866 where: short stacking energy: -237.748 Base-Backbone interact. energy: 0.831 local terms energy: -233.276540 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -57.849 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1087.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.325456 (E_RNA) where: Base-Base interactions energy: -757.863 where: short stacking energy: -315.948 Base-Backbone interact. energy: -1.817 local terms energy: -328.645302 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -93.621 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1126.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.456833 (E_RNA) where: Base-Base interactions energy: -791.516 where: short stacking energy: -344.288 Base-Backbone interact. energy: -0.461 local terms energy: -336.479828 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -101.078 Dist. restrs. and SS energy: 2.131 (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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1076.967355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.967355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.301841 (E_RNA) where: Base-Base interactions energy: -753.819 where: short stacking energy: -323.707 Base-Backbone interact. energy: -2.971 local terms energy: -323.511828 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1050.108001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.108001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.255152 (E_RNA) where: Base-Base interactions energy: -738.087 where: short stacking energy: -308.531 Base-Backbone interact. energy: -1.273 local terms energy: -311.894933 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -93.519 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1037.241515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.241515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.535077 (E_RNA) where: Base-Base interactions energy: -726.552 where: short stacking energy: -309.139 Base-Backbone interact. energy: -0.893 local terms energy: -314.089281 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -95.358 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -995.652052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.652052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.635803 (E_RNA) where: Base-Base interactions energy: -711.825 where: short stacking energy: -284.060 Base-Backbone interact. energy: -0.437 local terms energy: -286.372962 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -91.788 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -923.609067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.609067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.635725 (E_RNA) where: Base-Base interactions energy: -657.211 where: short stacking energy: -299.242 Base-Backbone interact. energy: 1.738 local terms energy: -280.162854 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -65.378 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: 12.027 (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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -944.804747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.804747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.669984 (E_RNA) where: Base-Base interactions energy: -657.755 where: short stacking energy: -272.644 Base-Backbone interact. energy: 0.041 local terms energy: -290.955667 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -899.909309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.491179 (E_RNA) where: Base-Base interactions energy: -626.108 where: short stacking energy: -245.270 Base-Backbone interact. energy: -0.090 local terms energy: -277.293238 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -748.649303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.649303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.322598 (E_RNA) where: Base-Base interactions energy: -529.491 where: short stacking energy: -237.656 Base-Backbone interact. energy: -1.500 local terms energy: -228.331057 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 10.673 (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: 294 Temperature: 0.900000 Total energy: -1131.260406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.260406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.169776 (E_RNA) where: Base-Base interactions energy: -793.797 where: short stacking energy: -346.553 Base-Backbone interact. energy: -0.118 local terms energy: -339.254321 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -50.393 tors. eta vs tors. theta energy: -101.938 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1098.521906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.521906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.806048 (E_RNA) where: Base-Base interactions energy: -758.646 where: short stacking energy: -324.870 Base-Backbone interact. energy: -0.885 local terms energy: -342.275563 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -98.109 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1075.061035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.061035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.538944 (E_RNA) where: Base-Base interactions energy: -739.533 where: short stacking energy: -309.826 Base-Backbone interact. energy: -0.787 local terms energy: -335.218856 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -67.341 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -88.827 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1045.329069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.329069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.709118 (E_RNA) where: Base-Base interactions energy: -741.854 where: short stacking energy: -317.826 Base-Backbone interact. energy: -0.885 local terms energy: -303.970011 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -93.591 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1039.087371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.087371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.417438 (E_RNA) where: Base-Base interactions energy: -729.891 where: short stacking energy: -299.560 Base-Backbone interact. energy: -0.242 local terms energy: -311.284274 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -90.134 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -976.066759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.066759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.818364 (E_RNA) where: Base-Base interactions energy: -697.186 where: short stacking energy: -282.744 Base-Backbone interact. energy: -0.289 local terms energy: -279.343316 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -78.488 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -936.101112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.101112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.928083 (E_RNA) where: Base-Base interactions energy: -653.909 where: short stacking energy: -268.035 Base-Backbone interact. energy: -1.544 local terms energy: -285.474495 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -911.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.153542 (E_RNA) where: Base-Base interactions energy: -654.875 where: short stacking energy: -269.678 Base-Backbone interact. energy: 0.298 local terms energy: -264.575761 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -898.787730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.787730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.813272 (E_RNA) where: Base-Base interactions energy: -650.250 where: short stacking energy: -264.571 Base-Backbone interact. energy: -0.907 local terms energy: -250.656370 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -801.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.533605 (E_RNA) where: Base-Base interactions energy: -589.078 where: short stacking energy: -230.560 Base-Backbone interact. energy: -1.391 local terms energy: -219.064802 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1134.333073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.333073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.986789 (E_RNA) where: Base-Base interactions energy: -778.735 where: short stacking energy: -324.645 Base-Backbone interact. energy: -0.158 local terms energy: -357.093202 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -67.517 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -95.931 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1095.538835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.538835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.209514 (E_RNA) where: Base-Base interactions energy: -785.229 where: short stacking energy: -336.002 Base-Backbone interact. energy: -0.554 local terms energy: -311.426399 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1088.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.109515 (E_RNA) where: Base-Base interactions energy: -772.634 where: short stacking energy: -325.849 Base-Backbone interact. energy: -0.615 local terms energy: -316.860036 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -95.518 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1039.855577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.855577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.171234 (E_RNA) where: Base-Base interactions energy: -738.412 where: short stacking energy: -298.991 Base-Backbone interact. energy: -1.359 local terms energy: -308.399456 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -85.034 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1019.626735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.626735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.730035 (E_RNA) where: Base-Base interactions energy: -706.469 where: short stacking energy: -288.828 Base-Backbone interact. energy: 0.301 local terms energy: -315.562963 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -85.350 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -980.447534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.447534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.205451 (E_RNA) where: Base-Base interactions energy: -676.209 where: short stacking energy: -302.909 Base-Backbone interact. energy: -0.078 local terms energy: -306.918733 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -93.203 Dist. restrs. and SS energy: 2.758 (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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -931.334809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.334809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.242133 (E_RNA) where: Base-Base interactions energy: -648.431 where: short stacking energy: -271.860 Base-Backbone interact. energy: -0.336 local terms energy: -290.474609 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 7.907 (S_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: 295 Temperature: 1.250000 Total energy: -920.273267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.273267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.438993 (E_RNA) where: Base-Base interactions energy: -651.465 where: short stacking energy: -261.079 Base-Backbone interact. energy: -0.258 local terms energy: -272.715767 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -87.839 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -874.082441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.082441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.082442 (E_RNA) where: Base-Base interactions energy: -621.667 where: short stacking energy: -251.306 Base-Backbone interact. energy: -0.159 local terms energy: -258.256685 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -69.935 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -814.806640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.806640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.803985 (E_RNA) where: Base-Base interactions energy: -579.514 where: short stacking energy: -225.470 Base-Backbone interact. energy: -1.337 local terms energy: -239.952163 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -55.900 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1135.002256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.002256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.126662 (E_RNA) where: Base-Base interactions energy: -785.961 where: short stacking energy: -343.268 Base-Backbone interact. energy: 2.084 local terms energy: -354.250602 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: 3.124 (S_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: 296 Temperature: 0.950000 Total energy: -1092.464135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.464135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.607967 (E_RNA) where: Base-Base interactions energy: -777.252 where: short stacking energy: -327.138 Base-Backbone interact. energy: -2.041 local terms energy: -316.315265 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -94.770 Dist. restrs. and SS energy: 3.144 (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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1093.049270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.049270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.492756 (E_RNA) where: Base-Base interactions energy: -765.402 where: short stacking energy: -323.800 Base-Backbone interact. energy: -0.433 local terms energy: -328.658105 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -97.148 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1048.377884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.377884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.224886 (E_RNA) where: Base-Base interactions energy: -729.589 where: short stacking energy: -324.037 Base-Backbone interact. energy: -1.196 local terms energy: -321.439198 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -97.044 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1018.748538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.748538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.510713 (E_RNA) where: Base-Base interactions energy: -712.571 where: short stacking energy: -308.634 Base-Backbone interact. energy: -0.808 local terms energy: -306.132047 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -96.353 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1024.173618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.173618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.753965 (E_RNA) where: Base-Base interactions energy: -743.664 where: short stacking energy: -313.273 Base-Backbone interact. energy: -0.489 local terms energy: -283.601586 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -87.108 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -891.256814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.256814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.321994 (E_RNA) where: Base-Base interactions energy: -625.426 where: short stacking energy: -265.465 Base-Backbone interact. energy: 1.670 local terms energy: -276.566442 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: 9.065 (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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -927.924844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.924844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.646117 (E_RNA) where: Base-Base interactions energy: -663.398 where: short stacking energy: -275.524 Base-Backbone interact. energy: -0.347 local terms energy: -265.900829 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -819.929404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.929404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.329627 (E_RNA) where: Base-Base interactions energy: -593.177 where: short stacking energy: -234.552 Base-Backbone interact. energy: 2.320 local terms energy: -236.472848 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -60.545 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -843.350101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.350101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.284113 (E_RNA) where: Base-Base interactions energy: -597.274 where: short stacking energy: -242.582 Base-Backbone interact. energy: 2.600 local terms energy: -258.610803 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 9.934 (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: 297 Temperature: 0.900000 Total energy: -1130.928944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.928944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.001712 (E_RNA) where: Base-Base interactions energy: -768.180 where: short stacking energy: -338.380 Base-Backbone interact. energy: -0.223 local terms energy: -365.598678 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -108.144 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1080.295212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.295212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.349053 (E_RNA) where: Base-Base interactions energy: -759.690 where: short stacking energy: -312.485 Base-Backbone interact. energy: -0.155 local terms energy: -322.503295 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -88.955 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1075.543839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.543839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.633118 (E_RNA) where: Base-Base interactions energy: -764.375 where: short stacking energy: -330.268 Base-Backbone interact. energy: 0.537 local terms energy: -312.794942 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -82.406 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1039.273196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.273196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.498950 (E_RNA) where: Base-Base interactions energy: -723.950 where: short stacking energy: -315.733 Base-Backbone interact. energy: -0.700 local terms energy: -315.848842 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -60.101 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -99.310 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1022.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.704871 (E_RNA) where: Base-Base interactions energy: -711.467 where: short stacking energy: -299.372 Base-Backbone interact. energy: -1.499 local terms energy: -310.738504 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -92.618 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1011.615976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.615976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.410707 (E_RNA) where: Base-Base interactions energy: -701.587 where: short stacking energy: -292.716 Base-Backbone interact. energy: -0.938 local terms energy: -309.886355 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -92.493 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -898.599092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.599092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.236523 (E_RNA) where: Base-Base interactions energy: -615.558 where: short stacking energy: -254.897 Base-Backbone interact. energy: -1.203 local terms energy: -285.475544 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -79.811 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -915.881534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.881534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.035274 (E_RNA) where: Base-Base interactions energy: -633.833 where: short stacking energy: -249.253 Base-Backbone interact. energy: 0.388 local terms energy: -284.590206 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -822.815735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.815735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.783713 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -245.358 Base-Backbone interact. energy: 3.090 local terms energy: -244.003124 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -69.733 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -856.248331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.248331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.105189 (E_RNA) where: Base-Base interactions energy: -599.846 where: short stacking energy: -253.637 Base-Backbone interact. energy: -0.911 local terms energy: -264.347820 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 8.857 (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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1116.074067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.074067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.632777 (E_RNA) where: Base-Base interactions energy: -767.175 where: short stacking energy: -331.045 Base-Backbone interact. energy: 0.347 local terms energy: -350.804360 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -101.374 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1096.635491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.635491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.462495 (E_RNA) where: Base-Base interactions energy: -775.958 where: short stacking energy: -322.032 Base-Backbone interact. energy: -0.541 local terms energy: -323.963390 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -95.625 Dist. restrs. and SS energy: 3.827 (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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1083.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.858442 (E_RNA) where: Base-Base interactions energy: -747.752 where: short stacking energy: -320.453 Base-Backbone interact. energy: -0.918 local terms energy: -336.188763 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -79.915 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -97.241 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1033.366575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.366575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.931399 (E_RNA) where: Base-Base interactions energy: -723.968 where: short stacking energy: -313.105 Base-Backbone interact. energy: -0.584 local terms energy: -312.379094 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -96.658 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1006.996963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.996963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.663453 (E_RNA) where: Base-Base interactions energy: -717.866 where: short stacking energy: -291.620 Base-Backbone interact. energy: -1.322 local terms energy: -290.475283 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -88.560 Dist. restrs. and SS energy: 2.666 (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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -982.678609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.678609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.900388 (E_RNA) where: Base-Base interactions energy: -691.356 where: short stacking energy: -286.558 Base-Backbone interact. energy: -0.698 local terms energy: -292.846283 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -939.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.711478 (E_RNA) where: Base-Base interactions energy: -667.183 where: short stacking energy: -279.471 Base-Backbone interact. energy: 0.689 local terms energy: -280.217316 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -878.747331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.747331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.075599 (E_RNA) where: Base-Base interactions energy: -622.551 where: short stacking energy: -246.037 Base-Backbone interact. energy: -1.723 local terms energy: -263.801895 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -66.689 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -843.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.626639 (E_RNA) where: Base-Base interactions energy: -586.767 where: short stacking energy: -258.159 Base-Backbone interact. energy: -1.379 local terms energy: -266.481006 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: 11.339 (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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -813.017471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.017471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.156803 (E_RNA) where: Base-Base interactions energy: -573.145 where: short stacking energy: -227.305 Base-Backbone interact. energy: -0.852 local terms energy: -245.159391 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1122.567633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.567633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.562880 (E_RNA) where: Base-Base interactions energy: -792.817 where: short stacking energy: -330.258 Base-Backbone interact. energy: -0.755 local terms energy: -331.991075 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -94.417 Dist. restrs. and SS energy: 2.995 (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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1086.147372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.147372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.902751 (E_RNA) where: Base-Base interactions energy: -763.483 where: short stacking energy: -316.585 Base-Backbone interact. energy: -0.614 local terms energy: -322.806424 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1087.397072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.182010 (E_RNA) where: Base-Base interactions energy: -751.717 where: short stacking energy: -315.193 Base-Backbone interact. energy: -0.713 local terms energy: -337.752057 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -103.449 Dist. restrs. and SS energy: 2.785 (S_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: 299 Temperature: 1.050000 Total energy: -1035.548514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.548514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.864592 (E_RNA) where: Base-Base interactions energy: -710.186 where: short stacking energy: -301.105 Base-Backbone interact. energy: -0.928 local terms energy: -327.750069 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -999.958330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.958330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.943692 (E_RNA) where: Base-Base interactions energy: -698.308 where: short stacking energy: -286.399 Base-Backbone interact. energy: 1.506 local terms energy: -305.141598 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1002.924358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.924358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.188230 (E_RNA) where: Base-Base interactions energy: -701.013 where: short stacking energy: -288.269 Base-Backbone interact. energy: 0.497 local terms energy: -305.672830 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: 3.264 (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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -946.528254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.528254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.368285 (E_RNA) where: Base-Base interactions energy: -647.375 where: short stacking energy: -275.499 Base-Backbone interact. energy: -0.918 local terms energy: -300.075102 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -82.237 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -858.625812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.625812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.685075 (E_RNA) where: Base-Base interactions energy: -602.171 where: short stacking energy: -256.627 Base-Backbone interact. energy: -2.105 local terms energy: -272.409024 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 18.059 (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: 299 Temperature: 1.300000 Total energy: -855.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.225357 (E_RNA) where: Base-Base interactions energy: -602.787 where: short stacking energy: -253.332 Base-Backbone interact. energy: -2.522 local terms energy: -265.916813 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -815.030293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.030293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.587553 (E_RNA) where: Base-Base interactions energy: -594.597 where: short stacking energy: -255.765 Base-Backbone interact. energy: -0.365 local terms energy: -227.625659 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1138.276251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.276251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.235694 (E_RNA) where: Base-Base interactions energy: -797.622 where: short stacking energy: -339.135 Base-Backbone interact. energy: -1.001 local terms energy: -342.612800 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -66.391 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -101.790 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1080.431433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.431433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.735240 (E_RNA) where: Base-Base interactions energy: -748.782 where: short stacking energy: -322.992 Base-Backbone interact. energy: -0.486 local terms energy: -332.467361 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1085.499090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.499090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.832233 (E_RNA) where: Base-Base interactions energy: -756.192 where: short stacking energy: -326.091 Base-Backbone interact. energy: -0.774 local terms energy: -331.865790 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -61.695 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1055.358006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.358006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.867742 (E_RNA) where: Base-Base interactions energy: -722.544 where: short stacking energy: -317.692 Base-Backbone interact. energy: -0.657 local terms energy: -335.666653 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -68.015 flat angles P-C4'-P energy: -52.742 tors. eta vs tors. theta energy: -102.988 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1003.703932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.703932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.768948 (E_RNA) where: Base-Base interactions energy: -733.905 where: short stacking energy: -297.381 Base-Backbone interact. energy: -0.777 local terms energy: -272.087386 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -83.371 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -988.442454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.442454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.423838 (E_RNA) where: Base-Base interactions energy: -692.114 where: short stacking energy: -305.266 Base-Backbone interact. energy: -0.644 local terms energy: -303.665788 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -94.048 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -932.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.636397 (E_RNA) where: Base-Base interactions energy: -649.820 where: short stacking energy: -262.134 Base-Backbone interact. energy: -0.769 local terms energy: -285.047549 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -900.285209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.285209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.381369 (E_RNA) where: Base-Base interactions energy: -628.234 where: short stacking energy: -273.303 Base-Backbone interact. energy: -0.163 local terms energy: -281.984024 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -839.358624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.358624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.317770 (E_RNA) where: Base-Base interactions energy: -600.874 where: short stacking energy: -239.107 Base-Backbone interact. energy: -2.977 local terms energy: -244.466958 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -57.528 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -779.975902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.975902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.845551 (E_RNA) where: Base-Base interactions energy: -558.995 where: short stacking energy: -218.309 Base-Backbone interact. energy: 1.412 local terms energy: -229.262313 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1120.400769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.400769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.565692 (E_RNA) where: Base-Base interactions energy: -783.185 where: short stacking energy: -336.774 Base-Backbone interact. energy: -0.296 local terms energy: -340.084612 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -65.944 flat angles C4'-P-C4' energy: -67.217 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -94.667 Dist. restrs. and SS energy: 3.165 (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: 301 Temperature: 0.950000 Total energy: -1114.325682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.325682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.127093 (E_RNA) where: Base-Base interactions energy: -766.731 where: short stacking energy: -331.112 Base-Backbone interact. energy: -0.613 local terms energy: -348.783131 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -98.082 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1043.729805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.729805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.270377 (E_RNA) where: Base-Base interactions energy: -740.478 where: short stacking energy: -306.029 Base-Backbone interact. energy: -1.007 local terms energy: -303.784644 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -87.103 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1057.556400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.556400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.272819 (E_RNA) where: Base-Base interactions energy: -740.093 where: short stacking energy: -315.859 Base-Backbone interact. energy: -0.476 local terms energy: -321.703502 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -93.505 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1017.087757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.087757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.126940 (E_RNA) where: Base-Base interactions energy: -719.058 where: short stacking energy: -286.318 Base-Backbone interact. energy: -1.585 local terms energy: -301.483687 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -89.245 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -995.033236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.033236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.745142 (E_RNA) where: Base-Base interactions energy: -707.713 where: short stacking energy: -306.564 Base-Backbone interact. energy: -0.428 local terms energy: -295.603990 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -898.910876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.910876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.896989 (E_RNA) where: Base-Base interactions energy: -649.180 where: short stacking energy: -265.330 Base-Backbone interact. energy: -0.589 local terms energy: -253.128439 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -909.378793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.378793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.372146 (E_RNA) where: Base-Base interactions energy: -642.371 where: short stacking energy: -261.571 Base-Backbone interact. energy: -0.353 local terms energy: -269.648132 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -850.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.859934 (E_RNA) where: Base-Base interactions energy: -601.735 where: short stacking energy: -269.633 Base-Backbone interact. energy: 5.561 local terms energy: -264.686253 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: 9.902 (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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -824.537923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.537923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.715744 (E_RNA) where: Base-Base interactions energy: -577.795 where: short stacking energy: -229.460 Base-Backbone interact. energy: -0.972 local terms energy: -251.948371 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1142.792199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.792199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.865062 (E_RNA) where: Base-Base interactions energy: -804.134 where: short stacking energy: -344.353 Base-Backbone interact. energy: -0.801 local terms energy: -340.930034 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -104.397 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1106.271896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.271896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.654549 (E_RNA) where: Base-Base interactions energy: -770.797 where: short stacking energy: -328.527 Base-Backbone interact. energy: -0.622 local terms energy: -337.235532 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -52.237 tors. eta vs tors. theta energy: -99.222 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1071.451945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.451945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.006566 (E_RNA) where: Base-Base interactions energy: -737.108 where: short stacking energy: -316.396 Base-Backbone interact. energy: -0.128 local terms energy: -335.770010 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -96.724 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1039.158307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.158307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.029303 (E_RNA) where: Base-Base interactions energy: -738.828 where: short stacking energy: -313.985 Base-Backbone interact. energy: -0.984 local terms energy: -300.217612 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1027.203536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.203536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.907849 (E_RNA) where: Base-Base interactions energy: -726.607 where: short stacking energy: -305.295 Base-Backbone interact. energy: -0.295 local terms energy: -303.005787 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -96.661 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1000.613241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.613241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.280447 (E_RNA) where: Base-Base interactions energy: -703.382 where: short stacking energy: -285.024 Base-Backbone interact. energy: 1.126 local terms energy: -301.024250 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -91.842 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -940.433160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.433160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.143100 (E_RNA) where: Base-Base interactions energy: -677.426 where: short stacking energy: -278.040 Base-Backbone interact. energy: 0.326 local terms energy: -266.042906 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -897.811724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.811724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.222998 (E_RNA) where: Base-Base interactions energy: -625.676 where: short stacking energy: -267.928 Base-Backbone interact. energy: -1.771 local terms energy: -280.776282 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: 10.411 (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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -851.842715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.842715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.025050 (E_RNA) where: Base-Base interactions energy: -602.401 where: short stacking energy: -256.175 Base-Backbone interact. energy: 2.296 local terms energy: -257.919146 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -851.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.263627 (E_RNA) where: Base-Base interactions energy: -602.028 where: short stacking energy: -252.922 Base-Backbone interact. energy: -2.415 local terms energy: -253.820608 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1122.423202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.423202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.825319 (E_RNA) where: Base-Base interactions energy: -785.604 where: short stacking energy: -325.305 Base-Backbone interact. energy: 0.629 local terms energy: -337.850883 where: bonds (distance) C4'-P energy: -69.659 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -93.859 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1089.419261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.419261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.768493 (E_RNA) where: Base-Base interactions energy: -762.983 where: short stacking energy: -331.455 Base-Backbone interact. energy: -0.403 local terms energy: -327.383299 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -98.332 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1072.271104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.271104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.667383 (E_RNA) where: Base-Base interactions energy: -744.183 where: short stacking energy: -320.428 Base-Backbone interact. energy: -0.790 local terms energy: -330.694621 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1033.383078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.383078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.948999 (E_RNA) where: Base-Base interactions energy: -717.655 where: short stacking energy: -322.900 Base-Backbone interact. energy: -0.059 local terms energy: -320.235417 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -97.188 Dist. restrs. and SS energy: 4.566 (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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1030.207806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.207806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.318377 (E_RNA) where: Base-Base interactions energy: -710.643 where: short stacking energy: -306.988 Base-Backbone interact. energy: -1.155 local terms energy: -321.520358 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -93.751 Dist. restrs. and SS energy: 3.111 (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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1001.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.034678 (E_RNA) where: Base-Base interactions energy: -706.421 where: short stacking energy: -312.136 Base-Backbone interact. energy: -1.310 local terms energy: -295.303851 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -90.335 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -929.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.855052 (E_RNA) where: Base-Base interactions energy: -658.081 where: short stacking energy: -271.311 Base-Backbone interact. energy: -0.911 local terms energy: -274.862901 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -924.678374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.678374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.834174 (E_RNA) where: Base-Base interactions energy: -670.542 where: short stacking energy: -283.649 Base-Backbone interact. energy: 0.432 local terms energy: -259.724709 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -84.088 Dist. restrs. and SS energy: 5.156 (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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -824.113955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.113955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.595739 (E_RNA) where: Base-Base interactions energy: -589.964 where: short stacking energy: -234.548 Base-Backbone interact. energy: -3.257 local terms energy: -238.375026 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -823.357024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.357024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.464335 (E_RNA) where: Base-Base interactions energy: -572.139 where: short stacking energy: -239.145 Base-Backbone interact. energy: 1.546 local terms energy: -266.870711 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: 14.107 (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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1135.739337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.739337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.008335 (E_RNA) where: Base-Base interactions energy: -793.087 where: short stacking energy: -333.875 Base-Backbone interact. energy: -0.956 local terms energy: -341.965369 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -97.952 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1088.140449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.140449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.750266 (E_RNA) where: Base-Base interactions energy: -757.813 where: short stacking energy: -323.251 Base-Backbone interact. energy: -1.967 local terms energy: -328.969574 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1066.774378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.774378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.586225 (E_RNA) where: Base-Base interactions energy: -752.427 where: short stacking energy: -318.106 Base-Backbone interact. energy: -0.494 local terms energy: -316.665836 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -96.870 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1057.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.419444 (E_RNA) where: Base-Base interactions energy: -752.769 where: short stacking energy: -317.543 Base-Backbone interact. energy: -0.542 local terms energy: -307.108279 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -95.454 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1013.847790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.847790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.173569 (E_RNA) where: Base-Base interactions energy: -726.269 where: short stacking energy: -301.356 Base-Backbone interact. energy: 2.675 local terms energy: -291.579285 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -83.267 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -990.320388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.320388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.473302 (E_RNA) where: Base-Base interactions energy: -687.576 where: short stacking energy: -287.564 Base-Backbone interact. energy: -0.804 local terms energy: -304.093401 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -83.618 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -930.462925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.462925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.642666 (E_RNA) where: Base-Base interactions energy: -651.963 where: short stacking energy: -274.551 Base-Backbone interact. energy: -0.742 local terms energy: -283.937088 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -75.828 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -869.056752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.056752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.743999 (E_RNA) where: Base-Base interactions energy: -609.907 where: short stacking energy: -234.514 Base-Backbone interact. energy: -2.376 local terms energy: -262.461467 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -72.256 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -808.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.719284 (E_RNA) where: Base-Base interactions energy: -569.188 where: short stacking energy: -233.923 Base-Backbone interact. energy: -1.225 local terms energy: -250.306607 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 12.517 (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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -838.482885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.482885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.507752 (E_RNA) where: Base-Base interactions energy: -599.334 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.839 local terms energy: -244.334345 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 6.025 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1128.329798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.329798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.612031 (E_RNA) where: Base-Base interactions energy: -786.337 where: short stacking energy: -325.772 Base-Backbone interact. energy: -0.077 local terms energy: -342.198198 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -75.859 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1088.176910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.176910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.774402 (E_RNA) where: Base-Base interactions energy: -759.758 where: short stacking energy: -329.031 Base-Backbone interact. energy: -0.780 local terms energy: -331.235933 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -68.414 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -96.349 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1085.132140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.132140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.812750 (E_RNA) where: Base-Base interactions energy: -762.562 where: short stacking energy: -330.167 Base-Backbone interact. energy: -1.425 local terms energy: -322.825701 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -90.505 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1051.932180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.932180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.195140 (E_RNA) where: Base-Base interactions energy: -743.090 where: short stacking energy: -310.452 Base-Backbone interact. energy: -1.842 local terms energy: -308.263434 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -94.782 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1003.094207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.094207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.763840 (E_RNA) where: Base-Base interactions energy: -698.928 where: short stacking energy: -287.365 Base-Backbone interact. energy: -1.095 local terms energy: -303.740218 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -90.112 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -966.719642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.719642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.645691 (E_RNA) where: Base-Base interactions energy: -673.374 where: short stacking energy: -280.269 Base-Backbone interact. energy: -1.390 local terms energy: -298.881787 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -79.363 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -973.168416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.168416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.542333 (E_RNA) where: Base-Base interactions energy: -678.994 where: short stacking energy: -287.921 Base-Backbone interact. energy: -0.657 local terms energy: -298.890946 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -863.561960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.561960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.493292 (E_RNA) where: Base-Base interactions energy: -612.192 where: short stacking energy: -253.526 Base-Backbone interact. energy: -0.406 local terms energy: -256.895444 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -63.625 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -882.144050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.144050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.888108 (E_RNA) where: Base-Base interactions energy: -626.335 where: short stacking energy: -251.081 Base-Backbone interact. energy: -0.371 local terms energy: -261.181431 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -851.642652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.642652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.769936 (E_RNA) where: Base-Base interactions energy: -595.145 where: short stacking energy: -262.902 Base-Backbone interact. energy: -1.767 local terms energy: -269.857264 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: 15.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1133.944192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.944192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.694765 (E_RNA) where: Base-Base interactions energy: -794.354 where: short stacking energy: -339.378 Base-Backbone interact. energy: -1.858 local terms energy: -338.483262 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -99.353 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1080.341906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.404102 (E_RNA) where: Base-Base interactions energy: -754.916 where: short stacking energy: -323.479 Base-Backbone interact. energy: -0.476 local terms energy: -327.012473 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1078.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.742708 (E_RNA) where: Base-Base interactions energy: -756.005 where: short stacking energy: -309.926 Base-Backbone interact. energy: 1.152 local terms energy: -325.889467 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1054.428623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.428623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.745217 (E_RNA) where: Base-Base interactions energy: -741.047 where: short stacking energy: -313.884 Base-Backbone interact. energy: -1.117 local terms energy: -313.581559 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -92.492 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -994.459643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.459643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.770963 (E_RNA) where: Base-Base interactions energy: -721.417 where: short stacking energy: -283.656 Base-Backbone interact. energy: 1.258 local terms energy: -278.612031 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1002.731030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.731030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.798352 (E_RNA) where: Base-Base interactions energy: -715.777 where: short stacking energy: -289.626 Base-Backbone interact. energy: -0.612 local terms energy: -289.409477 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -87.799 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -982.899472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.899472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.685462 (E_RNA) where: Base-Base interactions energy: -700.014 where: short stacking energy: -293.543 Base-Backbone interact. energy: -0.870 local terms energy: -286.801606 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -90.185 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -892.250330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.250330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.181221 (E_RNA) where: Base-Base interactions energy: -630.807 where: short stacking energy: -260.526 Base-Backbone interact. energy: 0.143 local terms energy: -273.516838 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -947.210187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.210187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.585149 (E_RNA) where: Base-Base interactions energy: -678.104 where: short stacking energy: -290.200 Base-Backbone interact. energy: -1.434 local terms energy: -273.047065 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -90.044 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -861.042344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.042344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.047421 (E_RNA) where: Base-Base interactions energy: -605.129 where: short stacking energy: -257.579 Base-Backbone interact. energy: 1.040 local terms energy: -264.957575 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1143.944180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.944180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.837140 (E_RNA) where: Base-Base interactions energy: -802.303 where: short stacking energy: -338.834 Base-Backbone interact. energy: -0.527 local terms energy: -344.007175 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -53.544 tors. eta vs tors. theta energy: -93.958 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1074.415220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.415220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.596984 (E_RNA) where: Base-Base interactions energy: -746.805 where: short stacking energy: -328.095 Base-Backbone interact. energy: -1.615 local terms energy: -328.176982 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -96.486 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1049.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.258941 (E_RNA) where: Base-Base interactions energy: -732.612 where: short stacking energy: -307.300 Base-Backbone interact. energy: -0.942 local terms energy: -318.705643 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -89.296 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1047.460013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.460013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.313242 (E_RNA) where: Base-Base interactions energy: -738.241 where: short stacking energy: -313.502 Base-Backbone interact. energy: -0.163 local terms energy: -309.908582 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -94.724 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -993.247761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.402399 (E_RNA) where: Base-Base interactions energy: -712.949 where: short stacking energy: -289.148 Base-Backbone interact. energy: 0.161 local terms energy: -285.614687 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -987.822671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.822671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.282405 (E_RNA) where: Base-Base interactions energy: -705.719 where: short stacking energy: -304.075 Base-Backbone interact. energy: -0.038 local terms energy: -286.525668 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: 4.460 (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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -983.379461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.379461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.812827 (E_RNA) where: Base-Base interactions energy: -688.928 where: short stacking energy: -289.471 Base-Backbone interact. energy: -0.227 local terms energy: -299.658293 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -90.268 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -938.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.490139 (E_RNA) where: Base-Base interactions energy: -666.928 where: short stacking energy: -268.323 Base-Backbone interact. energy: -2.390 local terms energy: -275.172232 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -869.510069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.510069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.338340 (E_RNA) where: Base-Base interactions energy: -602.339 where: short stacking energy: -247.284 Base-Backbone interact. energy: -1.451 local terms energy: -272.548725 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -843.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.072841 (E_RNA) where: Base-Base interactions energy: -598.583 where: short stacking energy: -248.442 Base-Backbone interact. energy: -2.932 local terms energy: -249.558432 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -66.314 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1130.753865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.753865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.325284 (E_RNA) where: Base-Base interactions energy: -804.503 where: short stacking energy: -342.781 Base-Backbone interact. energy: -0.094 local terms energy: -329.727861 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1091.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.049739 (E_RNA) where: Base-Base interactions energy: -768.637 where: short stacking energy: -331.885 Base-Backbone interact. energy: -1.521 local terms energy: -321.891186 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -99.633 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1073.184767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.184767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.318087 (E_RNA) where: Base-Base interactions energy: -759.160 where: short stacking energy: -314.451 Base-Backbone interact. energy: -0.535 local terms energy: -314.622663 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1055.327861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.327861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.779022 (E_RNA) where: Base-Base interactions energy: -755.940 where: short stacking energy: -321.554 Base-Backbone interact. energy: -1.480 local terms energy: -300.358835 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1005.282808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.282808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.293366 (E_RNA) where: Base-Base interactions energy: -711.941 where: short stacking energy: -302.205 Base-Backbone interact. energy: 1.402 local terms energy: -295.754220 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1027.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.431290 (E_RNA) where: Base-Base interactions energy: -715.279 where: short stacking energy: -305.581 Base-Backbone interact. energy: -0.197 local terms energy: -312.955664 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -957.479988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.479988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.311364 (E_RNA) where: Base-Base interactions energy: -671.707 where: short stacking energy: -291.869 Base-Backbone interact. energy: -0.843 local terms energy: -289.760536 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -95.574 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -961.642890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.642890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.097363 (E_RNA) where: Base-Base interactions energy: -671.536 where: short stacking energy: -278.998 Base-Backbone interact. energy: -0.774 local terms energy: -292.787388 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 3.454 (S_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: 308 Temperature: 1.300000 Total energy: -875.407843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.407843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.506175 (E_RNA) where: Base-Base interactions energy: -608.091 where: short stacking energy: -249.930 Base-Backbone interact. energy: -1.246 local terms energy: -272.168389 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: 6.098 (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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -823.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.192166 (E_RNA) where: Base-Base interactions energy: -584.119 where: short stacking energy: -241.105 Base-Backbone interact. energy: 2.902 local terms energy: -249.975411 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1142.456659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.456659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.114410 (E_RNA) where: Base-Base interactions energy: -802.603 where: short stacking energy: -344.943 Base-Backbone interact. energy: -1.047 local terms energy: -341.464610 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -103.501 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1103.131267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.536441 (E_RNA) where: Base-Base interactions energy: -770.751 where: short stacking energy: -327.899 Base-Backbone interact. energy: -1.955 local terms energy: -331.831096 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -66.813 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -93.646 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1074.998886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.998886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.183242 (E_RNA) where: Base-Base interactions energy: -737.988 where: short stacking energy: -322.144 Base-Backbone interact. energy: -1.450 local terms energy: -338.744678 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -99.587 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1037.106153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.106153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.148111 (E_RNA) where: Base-Base interactions energy: -723.034 where: short stacking energy: -311.712 Base-Backbone interact. energy: 0.795 local terms energy: -316.909722 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -69.170 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -92.260 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -991.805790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.805790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.097628 (E_RNA) where: Base-Base interactions energy: -686.907 where: short stacking energy: -305.836 Base-Backbone interact. energy: 0.709 local terms energy: -311.899153 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -89.148 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -996.477587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.477587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.965908 (E_RNA) where: Base-Base interactions energy: -714.456 where: short stacking energy: -309.426 Base-Backbone interact. energy: 0.909 local terms energy: -289.419621 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -85.618 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -979.668931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.668931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.100721 (E_RNA) where: Base-Base interactions energy: -674.193 where: short stacking energy: -298.277 Base-Backbone interact. energy: -1.367 local terms energy: -306.540227 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -900.731416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.731416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.244935 (E_RNA) where: Base-Base interactions energy: -611.439 where: short stacking energy: -266.598 Base-Backbone interact. energy: 0.053 local terms energy: -294.859300 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -872.496401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.496401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.233860 (E_RNA) where: Base-Base interactions energy: -612.544 where: short stacking energy: -248.295 Base-Backbone interact. energy: -0.430 local terms energy: -266.260694 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -834.265344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.265344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.002127 (E_RNA) where: Base-Base interactions energy: -595.326 where: short stacking energy: -243.489 Base-Backbone interact. energy: -1.335 local terms energy: -246.341222 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -66.519 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1125.323766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.323766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.186545 (E_RNA) where: Base-Base interactions energy: -796.943 where: short stacking energy: -336.235 Base-Backbone interact. energy: -1.069 local terms energy: -330.174363 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -100.107 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1084.008825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.008825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.263906 (E_RNA) where: Base-Base interactions energy: -759.715 where: short stacking energy: -326.605 Base-Backbone interact. energy: -0.137 local terms energy: -325.411464 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -92.188 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1042.126802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.126802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.030303 (E_RNA) where: Base-Base interactions energy: -726.072 where: short stacking energy: -302.924 Base-Backbone interact. energy: 1.061 local terms energy: -318.019485 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -89.381 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1055.643295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.643295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.609765 (E_RNA) where: Base-Base interactions energy: -738.045 where: short stacking energy: -322.534 Base-Backbone interact. energy: -0.497 local terms energy: -320.068276 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -92.224 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -967.036094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.036094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.333431 (E_RNA) where: Base-Base interactions energy: -653.934 where: short stacking energy: -283.576 Base-Backbone interact. energy: -0.401 local terms energy: -319.998226 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -85.733 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1002.753105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.753105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.426430 (E_RNA) where: Base-Base interactions energy: -704.562 where: short stacking energy: -299.882 Base-Backbone interact. energy: -0.270 local terms energy: -301.594247 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -85.188 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -989.622275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.622275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.741463 (E_RNA) where: Base-Base interactions energy: -703.052 where: short stacking energy: -279.643 Base-Backbone interact. energy: -1.288 local terms energy: -287.400536 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -901.471071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.471071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.415784 (E_RNA) where: Base-Base interactions energy: -639.529 where: short stacking energy: -276.674 Base-Backbone interact. energy: -0.628 local terms energy: -268.258304 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -930.718678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.718678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.433653 (E_RNA) where: Base-Base interactions energy: -662.603 where: short stacking energy: -283.418 Base-Backbone interact. energy: -1.412 local terms energy: -272.418834 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 5.715 (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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -824.016065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.016065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.575628 (E_RNA) where: Base-Base interactions energy: -586.760 where: short stacking energy: -233.635 Base-Backbone interact. energy: -2.504 local terms energy: -244.311858 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 9.560 (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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1127.078187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.078187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.935802 (E_RNA) where: Base-Base interactions energy: -784.219 where: short stacking energy: -336.168 Base-Backbone interact. energy: -0.668 local terms energy: -346.049356 where: bonds (distance) C4'-P energy: -62.040 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -78.701 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -99.421 Dist. restrs. and SS energy: 3.858 (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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1085.964004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.964004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.309512 (E_RNA) where: Base-Base interactions energy: -757.838 where: short stacking energy: -306.645 Base-Backbone interact. energy: -0.710 local terms energy: -329.762320 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: 2.346 (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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1048.712535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.712535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.395227 (E_RNA) where: Base-Base interactions energy: -723.050 where: short stacking energy: -294.775 Base-Backbone interact. energy: -0.419 local terms energy: -325.926767 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -91.643 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1040.454191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.454191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.256198 (E_RNA) where: Base-Base interactions energy: -724.849 where: short stacking energy: -296.192 Base-Backbone interact. energy: -1.071 local terms energy: -317.336673 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -91.025 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -976.707428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.707428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.359501 (E_RNA) where: Base-Base interactions energy: -701.633 where: short stacking energy: -285.072 Base-Backbone interact. energy: 0.233 local terms energy: -281.959947 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1006.461990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.461990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.530600 (E_RNA) where: Base-Base interactions energy: -725.029 where: short stacking energy: -296.727 Base-Backbone interact. energy: -1.994 local terms energy: -280.507836 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -86.123 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -945.689750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.689750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.480878 (E_RNA) where: Base-Base interactions energy: -666.573 where: short stacking energy: -276.283 Base-Backbone interact. energy: -0.666 local terms energy: -283.242367 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -89.819 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -917.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.006857 (E_RNA) where: Base-Base interactions energy: -641.046 where: short stacking energy: -267.185 Base-Backbone interact. energy: -0.882 local terms energy: -284.079351 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 8.188 (S_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: 311 Temperature: 1.300000 Total energy: -892.070057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.070057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.635041 (E_RNA) where: Base-Base interactions energy: -625.469 where: short stacking energy: -257.591 Base-Backbone interact. energy: 1.846 local terms energy: -277.011897 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -841.385897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.385897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.375663 (E_RNA) where: Base-Base interactions energy: -601.003 where: short stacking energy: -247.946 Base-Backbone interact. energy: -0.399 local terms energy: -246.973478 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 6.990 (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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1130.647869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.303589 (E_RNA) where: Base-Base interactions energy: -795.290 where: short stacking energy: -329.417 Base-Backbone interact. energy: -0.384 local terms energy: -335.629148 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -96.211 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1086.396700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.396700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.477842 (E_RNA) where: Base-Base interactions energy: -755.923 where: short stacking energy: -306.236 Base-Backbone interact. energy: -0.508 local terms energy: -331.046566 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -92.016 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1079.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.511792 (E_RNA) where: Base-Base interactions energy: -748.529 where: short stacking energy: -318.568 Base-Backbone interact. energy: -0.881 local terms energy: -333.101730 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -96.124 Dist. restrs. and SS energy: 3.217 (S_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: -1035.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.593860 (E_RNA) where: Base-Base interactions energy: -711.479 where: short stacking energy: -302.754 Base-Backbone interact. energy: -0.728 local terms energy: -324.387131 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -97.980 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1058.808733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.808733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.855222 (E_RNA) where: Base-Base interactions energy: -748.313 where: short stacking energy: -318.201 Base-Backbone interact. energy: 1.271 local terms energy: -314.812875 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -91.301 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -944.004624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.004624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.980388 (E_RNA) where: Base-Base interactions energy: -672.680 where: short stacking energy: -272.943 Base-Backbone interact. energy: 4.112 local terms energy: -281.412645 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -82.891 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -955.047126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.047126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.412374 (E_RNA) where: Base-Base interactions energy: -684.806 where: short stacking energy: -265.837 Base-Backbone interact. energy: -0.265 local terms energy: -274.341445 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -83.074 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -942.285804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.285804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.856613 (E_RNA) where: Base-Base interactions energy: -677.045 where: short stacking energy: -280.014 Base-Backbone interact. energy: 3.029 local terms energy: -277.840841 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -85.095 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -886.449713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.449713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.818365 (E_RNA) where: Base-Base interactions energy: -624.938 where: short stacking energy: -255.202 Base-Backbone interact. energy: -0.761 local terms energy: -273.119200 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: 12.369 (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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -835.210912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.210912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.667417 (E_RNA) where: Base-Base interactions energy: -604.984 where: short stacking energy: -240.010 Base-Backbone interact. energy: 0.496 local terms energy: -243.179245 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: 12.457 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1158.596430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.596430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.267874 (E_RNA) where: Base-Base interactions energy: -790.230 where: short stacking energy: -347.432 Base-Backbone interact. energy: -0.800 local terms energy: -370.237302 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -57.801 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1095.182447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.182447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.248614 (E_RNA) where: Base-Base interactions energy: -750.884 where: short stacking energy: -327.928 Base-Backbone interact. energy: -0.402 local terms energy: -348.962234 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -74.190 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -100.962 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1069.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.808013 (E_RNA) where: Base-Base interactions energy: -746.095 where: short stacking energy: -329.050 Base-Backbone interact. energy: -0.290 local terms energy: -324.422896 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -95.252 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1044.673584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.673584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.187039 (E_RNA) where: Base-Base interactions energy: -724.991 where: short stacking energy: -306.576 Base-Backbone interact. energy: 1.019 local terms energy: -323.215341 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -90.565 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1024.588020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.588020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.247716 (E_RNA) where: Base-Base interactions energy: -723.902 where: short stacking energy: -298.944 Base-Backbone interact. energy: -1.108 local terms energy: -302.237483 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -955.570020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.570020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.684733 (E_RNA) where: Base-Base interactions energy: -646.726 where: short stacking energy: -273.908 Base-Backbone interact. energy: 1.240 local terms energy: -314.199595 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -87.291 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -948.654088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.654088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.240577 (E_RNA) where: Base-Base interactions energy: -676.302 where: short stacking energy: -273.344 Base-Backbone interact. energy: -1.530 local terms energy: -273.408505 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -64.711 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: 2.586 (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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -915.130166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.130166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.057934 (E_RNA) where: Base-Base interactions energy: -637.570 where: short stacking energy: -262.249 Base-Backbone interact. energy: 5.038 local terms energy: -284.526464 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -897.517388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.517388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.906088 (E_RNA) where: Base-Base interactions energy: -653.315 where: short stacking energy: -258.049 Base-Backbone interact. energy: -1.314 local terms energy: -251.277730 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -71.139 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -803.049910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.049910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.621781 (E_RNA) where: Base-Base interactions energy: -553.109 where: short stacking energy: -236.859 Base-Backbone interact. energy: -0.798 local terms energy: -256.714814 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1137.885556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.885556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.100291 (E_RNA) where: Base-Base interactions energy: -785.478 where: short stacking energy: -321.294 Base-Backbone interact. energy: -0.634 local terms energy: -354.987926 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -101.276 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1103.687025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.687025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.515030 (E_RNA) where: Base-Base interactions energy: -778.262 where: short stacking energy: -335.045 Base-Backbone interact. energy: -1.476 local terms energy: -327.776717 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -74.190 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -98.332 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1051.506238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.506238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.618895 (E_RNA) where: Base-Base interactions energy: -739.992 where: short stacking energy: -320.126 Base-Backbone interact. energy: 0.961 local terms energy: -315.587653 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -67.807 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: 3.113 (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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1039.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.254729 (E_RNA) where: Base-Base interactions energy: -725.523 where: short stacking energy: -308.318 Base-Backbone interact. energy: 1.469 local terms energy: -319.199923 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -88.616 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1043.215805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.215805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.116597 (E_RNA) where: Base-Base interactions energy: -731.157 where: short stacking energy: -313.544 Base-Backbone interact. energy: -1.315 local terms energy: -313.644608 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -91.969 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -948.120720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.120720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.804786 (E_RNA) where: Base-Base interactions energy: -685.275 where: short stacking energy: -291.069 Base-Backbone interact. energy: -0.451 local terms energy: -271.078963 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -952.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.656570 (E_RNA) where: Base-Base interactions energy: -679.017 where: short stacking energy: -286.519 Base-Backbone interact. energy: -0.028 local terms energy: -274.610864 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -933.024524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.024524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.107534 (E_RNA) where: Base-Base interactions energy: -668.383 where: short stacking energy: -287.988 Base-Backbone interact. energy: -0.674 local terms energy: -266.050531 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -862.921897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.921897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.730541 (E_RNA) where: Base-Base interactions energy: -619.223 where: short stacking energy: -252.266 Base-Backbone interact. energy: 1.873 local terms energy: -250.379723 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 4.809 (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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -835.944640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.944640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.032464 (E_RNA) where: Base-Base interactions energy: -592.123 where: short stacking energy: -250.195 Base-Backbone interact. energy: 1.202 local terms energy: -257.111353 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: 12.088 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1140.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.026640 (E_RNA) where: Base-Base interactions energy: -787.853 where: short stacking energy: -336.574 Base-Backbone interact. energy: -0.108 local terms energy: -355.065788 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -73.427 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -102.330 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1099.512421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.512421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.924449 (E_RNA) where: Base-Base interactions energy: -767.832 where: short stacking energy: -323.455 Base-Backbone interact. energy: -0.906 local terms energy: -334.186371 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -98.371 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1059.698090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.698090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.169150 (E_RNA) where: Base-Base interactions energy: -734.634 where: short stacking energy: -313.797 Base-Backbone interact. energy: -0.514 local terms energy: -327.021282 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -97.318 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1054.737576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.157352 (E_RNA) where: Base-Base interactions energy: -755.852 where: short stacking energy: -320.735 Base-Backbone interact. energy: -1.331 local terms energy: -300.973753 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1030.464507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.464507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.495363 (E_RNA) where: Base-Base interactions energy: -735.743 where: short stacking energy: -310.374 Base-Backbone interact. energy: -1.110 local terms energy: -297.643081 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -955.331777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.331777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.072468 (E_RNA) where: Base-Base interactions energy: -666.381 where: short stacking energy: -271.238 Base-Backbone interact. energy: 0.547 local terms energy: -292.238075 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -86.583 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -918.835537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.835537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.065222 (E_RNA) where: Base-Base interactions energy: -632.903 where: short stacking energy: -259.885 Base-Backbone interact. energy: -0.936 local terms energy: -290.226257 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. 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: -924.901327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.901327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.131093 (E_RNA) where: Base-Base interactions energy: -660.802 where: short stacking energy: -270.775 Base-Backbone interact. energy: -2.241 local terms energy: -265.087414 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -79.705 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -851.257287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.257287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.514826 (E_RNA) where: Base-Base interactions energy: -584.623 where: short stacking energy: -251.958 Base-Backbone interact. energy: -1.796 local terms energy: -273.096136 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -833.666533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.666533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.038387 (E_RNA) where: Base-Base interactions energy: -574.959 where: short stacking energy: -234.136 Base-Backbone interact. energy: -1.258 local terms energy: -264.821080 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: 7.372 (S_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: 316 Temperature: 0.900000 Total energy: -1122.178712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.178712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.377310 (E_RNA) where: Base-Base interactions energy: -782.078 where: short stacking energy: -318.547 Base-Backbone interact. energy: -0.353 local terms energy: -341.945767 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1103.726164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.726164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.936634 (E_RNA) where: Base-Base interactions energy: -763.631 where: short stacking energy: -325.279 Base-Backbone interact. energy: 0.845 local terms energy: -345.150663 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1079.237935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.237935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.534172 (E_RNA) where: Base-Base interactions energy: -748.882 where: short stacking energy: -314.188 Base-Backbone interact. energy: 0.329 local terms energy: -332.981416 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1057.365785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.365785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.448845 (E_RNA) where: Base-Base interactions energy: -751.701 where: short stacking energy: -307.902 Base-Backbone interact. energy: -1.769 local terms energy: -304.978560 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -89.184 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1026.072415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.072415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.581542 (E_RNA) where: Base-Base interactions energy: -721.511 where: short stacking energy: -301.016 Base-Backbone interact. energy: -0.793 local terms energy: -306.277331 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -93.604 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -964.118333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.118333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.292020 (E_RNA) where: Base-Base interactions energy: -672.314 where: short stacking energy: -275.141 Base-Backbone interact. energy: -1.498 local terms energy: -291.480059 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -88.627 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -934.809294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.809294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.141888 (E_RNA) where: Base-Base interactions energy: -644.295 where: short stacking energy: -277.830 Base-Backbone interact. energy: -1.339 local terms energy: -296.508465 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -894.007499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.007499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.472602 (E_RNA) where: Base-Base interactions energy: -631.558 where: short stacking energy: -258.888 Base-Backbone interact. energy: -1.569 local terms energy: -266.345898 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -66.621 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -875.008771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.465184 (E_RNA) where: Base-Base interactions energy: -623.751 where: short stacking energy: -260.897 Base-Backbone interact. energy: 0.065 local terms energy: -263.779128 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -79.424 Dist. restrs. and SS energy: 12.456 (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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -809.406735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.406735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.450924 (E_RNA) where: Base-Base interactions energy: -569.386 where: short stacking energy: -237.561 Base-Backbone interact. energy: -2.431 local terms energy: -249.633965 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 12.044 (S_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: 317 Temperature: 0.900000 Total energy: -1143.218294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.800956 (E_RNA) where: Base-Base interactions energy: -798.564 where: short stacking energy: -352.045 Base-Backbone interact. energy: -1.159 local terms energy: -346.077835 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -104.006 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1114.475936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.475936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.878229 (E_RNA) where: Base-Base interactions energy: -773.194 where: short stacking energy: -330.530 Base-Backbone interact. energy: 0.457 local terms energy: -344.140840 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -100.190 Dist. restrs. and SS energy: 2.402 (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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1065.240849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.240849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.970427 (E_RNA) where: Base-Base interactions energy: -754.678 where: short stacking energy: -312.757 Base-Backbone interact. energy: -2.361 local terms energy: -310.931705 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -96.812 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1081.462545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.462545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.640841 (E_RNA) where: Base-Base interactions energy: -759.777 where: short stacking energy: -338.205 Base-Backbone interact. energy: -0.519 local terms energy: -323.345150 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -95.921 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1035.869129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.869129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.054928 (E_RNA) where: Base-Base interactions energy: -729.824 where: short stacking energy: -303.669 Base-Backbone interact. energy: -1.519 local terms energy: -307.711730 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -91.257 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -990.782359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.782359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.935402 (E_RNA) where: Base-Base interactions energy: -702.821 where: short stacking energy: -291.526 Base-Backbone interact. energy: 1.007 local terms energy: -290.121316 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -975.504357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.504357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.553762 (E_RNA) where: Base-Base interactions energy: -689.213 where: short stacking energy: -300.118 Base-Backbone interact. energy: -0.372 local terms energy: -288.969230 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -97.143 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -890.004786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.004786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.049876 (E_RNA) where: Base-Base interactions energy: -623.503 where: short stacking energy: -251.911 Base-Backbone interact. energy: -1.720 local terms energy: -276.827843 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: 12.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -888.899758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.899758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.036261 (E_RNA) where: Base-Base interactions energy: -639.147 where: short stacking energy: -278.541 Base-Backbone interact. energy: -0.488 local terms energy: -257.401649 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -72.448 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -813.489137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.489137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.706555 (E_RNA) where: Base-Base interactions energy: -586.195 where: short stacking energy: -226.521 Base-Backbone interact. energy: -0.943 local terms energy: -233.568881 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 7.217 (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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1144.893641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.893641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.390853 (E_RNA) where: Base-Base interactions energy: -794.982 where: short stacking energy: -338.370 Base-Backbone interact. energy: -0.211 local terms energy: -352.197437 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -104.750 Dist. restrs. and SS energy: 2.497 (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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1101.346755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.346755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.303260 (E_RNA) where: Base-Base interactions energy: -780.983 where: short stacking energy: -328.391 Base-Backbone interact. energy: -0.754 local terms energy: -321.565933 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -98.307 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1089.007276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.007276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.386397 (E_RNA) where: Base-Base interactions energy: -764.168 where: short stacking energy: -318.712 Base-Backbone interact. energy: -1.400 local terms energy: -325.818694 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -95.331 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1062.425479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.425479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.738702 (E_RNA) where: Base-Base interactions energy: -741.347 where: short stacking energy: -317.841 Base-Backbone interact. energy: -0.554 local terms energy: -322.837289 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1027.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.994860 (E_RNA) where: Base-Base interactions energy: -717.692 where: short stacking energy: -300.144 Base-Backbone interact. energy: -2.570 local terms energy: -310.733505 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -946.063342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.063342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.737379 (E_RNA) where: Base-Base interactions energy: -671.034 where: short stacking energy: -276.093 Base-Backbone interact. energy: 0.839 local terms energy: -283.542827 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -61.881 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -84.504 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -967.850091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.850091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.129681 (E_RNA) where: Base-Base interactions energy: -681.625 where: short stacking energy: -285.793 Base-Backbone interact. energy: -0.843 local terms energy: -292.661791 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -90.917 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -846.165401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.165401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.880607 (E_RNA) where: Base-Base interactions energy: -595.788 where: short stacking energy: -256.097 Base-Backbone interact. energy: -1.849 local terms energy: -259.243986 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 10.715 (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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -890.058465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.058465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.741334 (E_RNA) where: Base-Base interactions energy: -618.027 where: short stacking energy: -284.679 Base-Backbone interact. energy: -1.890 local terms energy: -278.824243 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -83.182 Dist. restrs. and SS energy: 8.683 (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: 318 Temperature: 1.350000 Total energy: -827.128224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.128224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.964878 (E_RNA) where: Base-Base interactions energy: -580.504 where: short stacking energy: -235.396 Base-Backbone interact. energy: -1.590 local terms energy: -252.871166 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1141.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.647727 (E_RNA) where: Base-Base interactions energy: -785.012 where: short stacking energy: -339.433 Base-Backbone interact. energy: -0.953 local terms energy: -357.682144 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -107.780 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1129.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.750790 (E_RNA) where: Base-Base interactions energy: -797.988 where: short stacking energy: -342.438 Base-Backbone interact. energy: -0.947 local terms energy: -332.815507 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1104.307504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.307504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.985699 (E_RNA) where: Base-Base interactions energy: -785.183 where: short stacking energy: -346.937 Base-Backbone interact. energy: -1.170 local terms energy: -321.632565 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -99.348 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1048.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.903967 (E_RNA) where: Base-Base interactions energy: -743.353 where: short stacking energy: -317.378 Base-Backbone interact. energy: 0.291 local terms energy: -308.841737 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -95.834 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1037.877711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.877711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.139180 (E_RNA) where: Base-Base interactions energy: -739.531 where: short stacking energy: -314.577 Base-Backbone interact. energy: -0.257 local terms energy: -299.351060 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -88.606 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -973.641947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.595150 (E_RNA) where: Base-Base interactions energy: -680.736 where: short stacking energy: -295.873 Base-Backbone interact. energy: -2.157 local terms energy: -294.701896 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -91.311 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -965.159015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.159015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.820904 (E_RNA) where: Base-Base interactions energy: -673.391 where: short stacking energy: -290.587 Base-Backbone interact. energy: -0.480 local terms energy: -295.949234 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -86.648 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -910.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.689053 (E_RNA) where: Base-Base interactions energy: -643.537 where: short stacking energy: -267.471 Base-Backbone interact. energy: 2.557 local terms energy: -272.708920 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -72.420 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -850.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.554327 (E_RNA) where: Base-Base interactions energy: -596.204 where: short stacking energy: -240.803 Base-Backbone interact. energy: 0.691 local terms energy: -263.041306 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: 8.199 (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: 319 Temperature: 1.350000 Total energy: -869.215506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.215506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.304961 (E_RNA) where: Base-Base interactions energy: -606.939 where: short stacking energy: -254.251 Base-Backbone interact. energy: -0.223 local terms energy: -269.142852 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1149.363764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.363764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.772147 (E_RNA) where: Base-Base interactions energy: -808.261 where: short stacking energy: -356.031 Base-Backbone interact. energy: -0.613 local terms energy: -343.897949 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -75.537 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1113.728532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.728532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.815574 (E_RNA) where: Base-Base interactions energy: -770.506 where: short stacking energy: -334.160 Base-Backbone interact. energy: -1.580 local terms energy: -344.730181 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -71.374 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -99.337 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1077.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.267099 (E_RNA) where: Base-Base interactions energy: -746.288 where: short stacking energy: -321.186 Base-Backbone interact. energy: -1.255 local terms energy: -332.723341 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -95.801 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1029.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.921235 (E_RNA) where: Base-Base interactions energy: -714.697 where: short stacking energy: -296.016 Base-Backbone interact. energy: -0.062 local terms energy: -318.162192 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -89.201 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1052.203996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.203996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.224371 (E_RNA) where: Base-Base interactions energy: -731.490 where: short stacking energy: -309.976 Base-Backbone interact. energy: -2.200 local terms energy: -321.534117 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -95.954 Dist. restrs. and SS energy: 3.020 (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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -967.924037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.924037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.552969 (E_RNA) where: Base-Base interactions energy: -663.982 where: short stacking energy: -281.940 Base-Backbone interact. energy: -1.256 local terms energy: -307.315389 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -944.525580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.525580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.902668 (E_RNA) where: Base-Base interactions energy: -687.926 where: short stacking energy: -294.409 Base-Backbone interact. energy: -0.641 local terms energy: -260.335414 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 4.377 (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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -931.450668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.450668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.753014 (E_RNA) where: Base-Base interactions energy: -668.217 where: short stacking energy: -278.538 Base-Backbone interact. energy: -3.012 local terms energy: -262.523660 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 2.302 (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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -851.426656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.426656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.584733 (E_RNA) where: Base-Base interactions energy: -587.024 where: short stacking energy: -245.622 Base-Backbone interact. energy: 0.843 local terms energy: -269.403606 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: 4.158 (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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -842.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.893990 (E_RNA) where: Base-Base interactions energy: -609.652 where: short stacking energy: -248.151 Base-Backbone interact. energy: 0.518 local terms energy: -244.760790 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 11.785 (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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1147.407697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.407697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.312354 (E_RNA) where: Base-Base interactions energy: -792.401 where: short stacking energy: -340.264 Base-Backbone interact. energy: -1.804 local terms energy: -355.106585 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -106.059 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1090.443732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.443732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.263649 (E_RNA) where: Base-Base interactions energy: -760.040 where: short stacking energy: -315.434 Base-Backbone interact. energy: -0.750 local terms energy: -332.473738 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -95.030 Dist. restrs. and SS energy: 2.820 (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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1067.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.152501 (E_RNA) where: Base-Base interactions energy: -749.043 where: short stacking energy: -321.051 Base-Backbone interact. energy: -1.317 local terms energy: -319.793008 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: 2.340 (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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1030.748606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.748606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.008640 (E_RNA) where: Base-Base interactions energy: -732.409 where: short stacking energy: -307.119 Base-Backbone interact. energy: -0.266 local terms energy: -303.333290 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -94.045 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1070.246007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.246007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.279963 (E_RNA) where: Base-Base interactions energy: -736.551 where: short stacking energy: -319.527 Base-Backbone interact. energy: -1.659 local terms energy: -333.070647 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -90.755 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -972.404730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.404730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.844309 (E_RNA) where: Base-Base interactions energy: -679.514 where: short stacking energy: -281.481 Base-Backbone interact. energy: -0.356 local terms energy: -298.974289 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -83.554 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -948.200414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.200414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.706554 (E_RNA) where: Base-Base interactions energy: -678.342 where: short stacking energy: -289.299 Base-Backbone interact. energy: -0.805 local terms energy: -274.559927 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -912.334129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.334129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.649052 (E_RNA) where: Base-Base interactions energy: -647.028 where: short stacking energy: -282.783 Base-Backbone interact. energy: -1.172 local terms energy: -272.449278 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -81.709 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -839.986492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.986492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.436977 (E_RNA) where: Base-Base interactions energy: -574.022 where: short stacking energy: -226.581 Base-Backbone interact. energy: 0.836 local terms energy: -272.250541 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 5.450 (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: 321 Temperature: 1.350000 Total energy: -843.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.529865 (E_RNA) where: Base-Base interactions energy: -598.334 where: short stacking energy: -246.143 Base-Backbone interact. energy: -2.629 local terms energy: -253.567029 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -69.257 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1136.140152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.140152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.230932 (E_RNA) where: Base-Base interactions energy: -809.467 where: short stacking energy: -329.414 Base-Backbone interact. energy: -1.733 local terms energy: -329.030824 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -61.771 flat angles C4'-P-C4' energy: -71.101 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -93.732 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1129.456454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.456454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.616308 (E_RNA) where: Base-Base interactions energy: -778.569 where: short stacking energy: -338.672 Base-Backbone interact. energy: -1.234 local terms energy: -353.813294 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -100.939 Dist. restrs. and SS energy: 4.160 (S_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: 322 Temperature: 1.000000 Total energy: -1056.716885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.716885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.448454 (E_RNA) where: Base-Base interactions energy: -749.534 where: short stacking energy: -302.210 Base-Backbone interact. energy: -1.019 local terms energy: -306.895520 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -91.694 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1023.151660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.151660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.266071 (E_RNA) where: Base-Base interactions energy: -717.453 where: short stacking energy: -302.924 Base-Backbone interact. energy: -0.466 local terms energy: -307.347003 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -85.601 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1003.885595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.885595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.071920 (E_RNA) where: Base-Base interactions energy: -720.276 where: short stacking energy: -301.643 Base-Backbone interact. energy: -1.900 local terms energy: -287.895689 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1011.865202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.865202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.757722 (E_RNA) where: Base-Base interactions energy: -714.660 where: short stacking energy: -292.280 Base-Backbone interact. energy: 0.442 local terms energy: -301.540186 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -70.487 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -86.070 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -953.875213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.875213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.477812 (E_RNA) where: Base-Base interactions energy: -682.136 where: short stacking energy: -287.328 Base-Backbone interact. energy: -0.371 local terms energy: -274.970427 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -87.318 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -926.912835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.912835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.653587 (E_RNA) where: Base-Base interactions energy: -632.905 where: short stacking energy: -268.811 Base-Backbone interact. energy: -0.119 local terms energy: -298.629580 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -85.637 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -862.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.477941 (E_RNA) where: Base-Base interactions energy: -615.941 where: short stacking energy: -252.970 Base-Backbone interact. energy: -1.379 local terms energy: -250.157982 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 4.721 (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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -805.070012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.070012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.672426 (E_RNA) where: Base-Base interactions energy: -570.182 where: short stacking energy: -251.787 Base-Backbone interact. energy: -1.382 local terms energy: -250.107614 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 16.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1125.436657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.436657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.281929 (E_RNA) where: Base-Base interactions energy: -785.653 where: short stacking energy: -323.316 Base-Backbone interact. energy: -2.636 local terms energy: -337.992923 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -66.169 flat angles C4'-P-C4' energy: -69.935 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -100.959 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1121.420620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.420620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.896794 (E_RNA) where: Base-Base interactions energy: -788.619 where: short stacking energy: -339.789 Base-Backbone interact. energy: 1.326 local terms energy: -337.603755 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -100.935 Dist. restrs. and SS energy: 3.476 (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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1079.167037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.167037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.690549 (E_RNA) where: Base-Base interactions energy: -751.373 where: short stacking energy: -317.362 Base-Backbone interact. energy: -2.237 local terms energy: -328.080701 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -101.257 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1039.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.602850 (E_RNA) where: Base-Base interactions energy: -713.818 where: short stacking energy: -310.956 Base-Backbone interact. energy: 1.468 local terms energy: -332.252624 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -99.390 Dist. restrs. and SS energy: 5.412 (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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -981.833040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.833040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.842904 (E_RNA) where: Base-Base interactions energy: -708.949 where: short stacking energy: -299.917 Base-Backbone interact. energy: -2.284 local terms energy: -272.610479 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1020.736596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.736596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.049312 (E_RNA) where: Base-Base interactions energy: -731.321 where: short stacking energy: -307.432 Base-Backbone interact. energy: 2.402 local terms energy: -298.129901 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -89.201 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -924.554160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.554160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.933575 (E_RNA) where: Base-Base interactions energy: -651.660 where: short stacking energy: -280.854 Base-Backbone interact. energy: -0.164 local terms energy: -279.109632 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -931.951785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.951785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.337948 (E_RNA) where: Base-Base interactions energy: -665.282 where: short stacking energy: -286.841 Base-Backbone interact. energy: -0.630 local terms energy: -273.426280 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -65.638 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 7.386 (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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -802.721565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.721565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.728678 (E_RNA) where: Base-Base interactions energy: -565.627 where: short stacking energy: -233.728 Base-Backbone interact. energy: -1.022 local terms energy: -248.080119 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -64.609 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -801.831133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.831133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.709090 (E_RNA) where: Base-Base interactions energy: -566.878 where: short stacking energy: -234.806 Base-Backbone interact. energy: -1.227 local terms energy: -249.604887 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: 15.878 (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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1144.707965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.707965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.271009 (E_RNA) where: Base-Base interactions energy: -804.789 where: short stacking energy: -336.188 Base-Backbone interact. energy: -1.776 local terms energy: -341.706338 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -95.628 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1131.189919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.189919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.168154 (E_RNA) where: Base-Base interactions energy: -778.835 where: short stacking energy: -332.272 Base-Backbone interact. energy: 0.055 local terms energy: -355.388399 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1048.845411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.845411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.039971 (E_RNA) where: Base-Base interactions energy: -724.585 where: short stacking energy: -314.133 Base-Backbone interact. energy: -0.156 local terms energy: -329.298562 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -96.851 Dist. restrs. and SS energy: 5.195 (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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1072.094981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.094981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.864700 (E_RNA) where: Base-Base interactions energy: -744.179 where: short stacking energy: -319.248 Base-Backbone interact. energy: -1.742 local terms energy: -327.943326 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -100.582 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1032.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.631353 (E_RNA) where: Base-Base interactions energy: -719.979 where: short stacking energy: -297.909 Base-Backbone interact. energy: -0.792 local terms energy: -313.860241 where: bonds (distance) C4'-P energy: -61.606 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -70.184 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -87.411 Dist. restrs. and SS energy: 2.375 (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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1006.033112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.033112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.770523 (E_RNA) where: Base-Base interactions energy: -700.459 where: short stacking energy: -295.940 Base-Backbone interact. energy: -0.644 local terms energy: -307.667647 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -86.938 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -938.066060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.066060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.888662 (E_RNA) where: Base-Base interactions energy: -654.673 where: short stacking energy: -283.730 Base-Backbone interact. energy: -0.783 local terms energy: -287.432897 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -947.082712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.082712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.590922 (E_RNA) where: Base-Base interactions energy: -677.321 where: short stacking energy: -281.879 Base-Backbone interact. energy: -1.630 local terms energy: -277.639829 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -84.071 Dist. restrs. and SS energy: 9.508 (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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -825.629986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.629986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.822476 (E_RNA) where: Base-Base interactions energy: -584.298 where: short stacking energy: -245.478 Base-Backbone interact. energy: -2.949 local terms energy: -247.575903 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -64.116 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -792.549346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.549346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.914283 (E_RNA) where: Base-Base interactions energy: -540.594 where: short stacking energy: -216.622 Base-Backbone interact. energy: -1.489 local terms energy: -260.831061 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1128.791352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.791352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.352887 (E_RNA) where: Base-Base interactions energy: -787.626 where: short stacking energy: -331.398 Base-Backbone interact. energy: -0.977 local terms energy: -342.749964 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -101.422 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1115.476933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.476933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.112929 (E_RNA) where: Base-Base interactions energy: -763.222 where: short stacking energy: -323.145 Base-Backbone interact. energy: -0.221 local terms energy: -354.669684 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -100.699 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1068.511575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.511575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.763900 (E_RNA) where: Base-Base interactions energy: -743.051 where: short stacking energy: -330.095 Base-Backbone interact. energy: -0.751 local terms energy: -329.961869 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -96.480 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1043.842974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.842974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.657591 (E_RNA) where: Base-Base interactions energy: -722.688 where: short stacking energy: -305.307 Base-Backbone interact. energy: -1.956 local terms energy: -322.014265 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -93.673 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1037.848477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.848477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.036609 (E_RNA) where: Base-Base interactions energy: -728.888 where: short stacking energy: -305.392 Base-Backbone interact. energy: -0.742 local terms energy: -309.406212 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -92.944 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -935.358038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.358038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.573348 (E_RNA) where: Base-Base interactions energy: -645.727 where: short stacking energy: -271.021 Base-Backbone interact. energy: -0.592 local terms energy: -294.254602 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: 5.215 (S_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: 325 Temperature: 1.200000 Total energy: -959.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.373185 (E_RNA) where: Base-Base interactions energy: -690.546 where: short stacking energy: -286.970 Base-Backbone interact. energy: -0.338 local terms energy: -271.488565 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -872.930352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.930352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.961971 (E_RNA) where: Base-Base interactions energy: -624.220 where: short stacking energy: -269.540 Base-Backbone interact. energy: 3.203 local terms energy: -259.945700 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -73.485 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -890.371650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.371650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.171459 (E_RNA) where: Base-Base interactions energy: -627.791 where: short stacking energy: -270.780 Base-Backbone interact. energy: 1.713 local terms energy: -268.093457 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: 3.800 (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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -744.182953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.182953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.420709 (E_RNA) where: Base-Base interactions energy: -542.470 where: short stacking energy: -231.394 Base-Backbone interact. energy: 0.639 local terms energy: -217.590154 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 15.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1146.115607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.866122 (E_RNA) where: Base-Base interactions energy: -792.078 where: short stacking energy: -349.514 Base-Backbone interact. energy: -0.475 local terms energy: -356.313381 where: bonds (distance) C4'-P energy: -64.636 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -105.579 Dist. restrs. and SS energy: 2.751 (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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1115.303629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.303629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.233883 (E_RNA) where: Base-Base interactions energy: -782.191 where: short stacking energy: -318.775 Base-Backbone interact. energy: -0.311 local terms energy: -335.731396 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -99.346 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1070.602790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.602790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.150495 (E_RNA) where: Base-Base interactions energy: -749.888 where: short stacking energy: -327.995 Base-Backbone interact. energy: -1.006 local terms energy: -323.256393 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -104.269 Dist. restrs. and SS energy: 3.548 (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: 326 Temperature: 1.050000 Total energy: -1047.918333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.918333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.500725 (E_RNA) where: Base-Base interactions energy: -735.190 where: short stacking energy: -308.604 Base-Backbone interact. energy: -1.052 local terms energy: -315.258390 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1039.423060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.423060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.187262 (E_RNA) where: Base-Base interactions energy: -727.492 where: short stacking energy: -292.030 Base-Backbone interact. energy: 1.935 local terms energy: -314.629901 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -939.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.665376 (E_RNA) where: Base-Base interactions energy: -658.376 where: short stacking energy: -269.132 Base-Backbone interact. energy: -0.228 local terms energy: -288.061979 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -969.236933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.236933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.634112 (E_RNA) where: Base-Base interactions energy: -666.427 where: short stacking energy: -278.498 Base-Backbone interact. energy: 0.654 local terms energy: -304.860665 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -892.727045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.727045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.388143 (E_RNA) where: Base-Base interactions energy: -616.282 where: short stacking energy: -269.289 Base-Backbone interact. energy: 1.646 local terms energy: -283.752646 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: 5.661 (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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -853.245458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.245458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.878013 (E_RNA) where: Base-Base interactions energy: -600.873 where: short stacking energy: -243.458 Base-Backbone interact. energy: -0.870 local terms energy: -260.134686 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -760.749343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.749343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.963393 (E_RNA) where: Base-Base interactions energy: -535.785 where: short stacking energy: -239.346 Base-Backbone interact. energy: -1.510 local terms energy: -241.668991 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1161.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.074853 (E_RNA) where: Base-Base interactions energy: -804.238 where: short stacking energy: -350.162 Base-Backbone interact. energy: -1.005 local terms energy: -357.831465 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -108.672 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1117.835051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.835051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.200438 (E_RNA) where: Base-Base interactions energy: -779.660 where: short stacking energy: -325.654 Base-Backbone interact. energy: -1.131 local terms energy: -341.408986 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1058.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.718074 (E_RNA) where: Base-Base interactions energy: -752.354 where: short stacking energy: -311.251 Base-Backbone interact. energy: -1.943 local terms energy: -308.421593 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -90.455 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1052.478079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.478079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.943892 (E_RNA) where: Base-Base interactions energy: -740.984 where: short stacking energy: -311.388 Base-Backbone interact. energy: 0.009 local terms energy: -314.968761 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -92.803 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1035.592760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.592760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.972553 (E_RNA) where: Base-Base interactions energy: -716.222 where: short stacking energy: -299.229 Base-Backbone interact. energy: -1.140 local terms energy: -319.611098 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -91.371 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -970.617850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.617850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.680724 (E_RNA) where: Base-Base interactions energy: -685.636 where: short stacking energy: -292.891 Base-Backbone interact. energy: -0.546 local terms energy: -285.499507 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -942.580061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.580061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.335507 (E_RNA) where: Base-Base interactions energy: -657.576 where: short stacking energy: -278.906 Base-Backbone interact. energy: -0.118 local terms energy: -291.642201 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -72.609 Dist. restrs. and SS energy: 6.755 (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: 327 Temperature: 1.250000 Total energy: -886.071958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.612475 (E_RNA) where: Base-Base interactions energy: -631.369 where: short stacking energy: -261.232 Base-Backbone interact. energy: -2.020 local terms energy: -257.223560 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -871.892100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.892100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.438145 (E_RNA) where: Base-Base interactions energy: -603.740 where: short stacking energy: -241.443 Base-Backbone interact. energy: -0.015 local terms energy: -275.682448 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -770.502304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.502304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.745596 (E_RNA) where: Base-Base interactions energy: -557.651 where: short stacking energy: -231.920 Base-Backbone interact. energy: -1.366 local terms energy: -237.728486 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 26.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1150.350073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.350073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.017804 (E_RNA) where: Base-Base interactions energy: -799.550 where: short stacking energy: -345.215 Base-Backbone interact. energy: -0.278 local terms energy: -353.189907 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -70.949 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -106.862 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1112.368179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.368179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.198982 (E_RNA) where: Base-Base interactions energy: -791.685 where: short stacking energy: -333.765 Base-Backbone interact. energy: -0.656 local terms energy: -322.857529 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -95.763 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1073.999265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.999265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.298574 (E_RNA) where: Base-Base interactions energy: -747.445 where: short stacking energy: -306.872 Base-Backbone interact. energy: -1.150 local terms energy: -328.704054 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -94.673 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1031.433006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.433006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.110157 (E_RNA) where: Base-Base interactions energy: -724.300 where: short stacking energy: -288.975 Base-Backbone interact. energy: 1.603 local terms energy: -311.413006 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -93.450 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1035.873401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.873401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.064998 (E_RNA) where: Base-Base interactions energy: -719.250 where: short stacking energy: -306.998 Base-Backbone interact. energy: -1.877 local terms energy: -316.938040 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 2.192 (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: 328 Temperature: 1.150000 Total energy: -986.485839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.485839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.926796 (E_RNA) where: Base-Base interactions energy: -688.769 where: short stacking energy: -281.411 Base-Backbone interact. energy: -1.407 local terms energy: -298.750463 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -942.514727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.514727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.937789 (E_RNA) where: Base-Base interactions energy: -668.413 where: short stacking energy: -281.306 Base-Backbone interact. energy: 1.780 local terms energy: -285.304561 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -82.621 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -851.486170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.486170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.343290 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -247.374 Base-Backbone interact. energy: -1.800 local terms energy: -270.998305 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -62.451 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -866.262483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.262483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.571036 (E_RNA) where: Base-Base interactions energy: -614.182 where: short stacking energy: -249.164 Base-Backbone interact. energy: -1.906 local terms energy: -256.483140 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. 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: -775.668655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.668655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.564827 (E_RNA) where: Base-Base interactions energy: -547.498 where: short stacking energy: -236.377 Base-Backbone interact. energy: 0.031 local terms energy: -245.097760 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: 16.896 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1153.717789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.717789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.442835 (E_RNA) where: Base-Base interactions energy: -804.886 where: short stacking energy: -348.383 Base-Backbone interact. energy: -0.347 local terms energy: -351.209853 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -102.337 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1123.270699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.270699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.828520 (E_RNA) where: Base-Base interactions energy: -788.252 where: short stacking energy: -329.791 Base-Backbone interact. energy: -1.089 local terms energy: -336.487305 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -97.823 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1091.832894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.832894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.194304 (E_RNA) where: Base-Base interactions energy: -756.146 where: short stacking energy: -320.883 Base-Backbone interact. energy: -0.629 local terms energy: -335.419033 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -95.079 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1075.337707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.337707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.198310 (E_RNA) where: Base-Base interactions energy: -751.748 where: short stacking energy: -309.802 Base-Backbone interact. energy: 1.778 local terms energy: -329.228292 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -100.117 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1045.389174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.389174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.954876 (E_RNA) where: Base-Base interactions energy: -740.199 where: short stacking energy: -313.686 Base-Backbone interact. energy: 1.670 local terms energy: -310.426648 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -95.758 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -965.683768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.683768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.060212 (E_RNA) where: Base-Base interactions energy: -679.953 where: short stacking energy: -285.947 Base-Backbone interact. energy: -0.511 local terms energy: -290.595563 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -958.081901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.081901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.524259 (E_RNA) where: Base-Base interactions energy: -671.682 where: short stacking energy: -281.884 Base-Backbone interact. energy: -1.589 local terms energy: -291.252986 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -79.385 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -908.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.668151 (E_RNA) where: Base-Base interactions energy: -627.983 where: short stacking energy: -270.217 Base-Backbone interact. energy: 0.245 local terms energy: -286.930328 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: 6.436 (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: 329 Temperature: 1.300000 Total energy: -776.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.838157 (E_RNA) where: Base-Base interactions energy: -542.528 where: short stacking energy: -232.889 Base-Backbone interact. energy: -1.029 local terms energy: -245.280423 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 12.054 (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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -806.878329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.926261 (E_RNA) where: Base-Base interactions energy: -552.595 where: short stacking energy: -234.752 Base-Backbone interact. energy: 0.846 local terms energy: -267.177362 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: 12.048 (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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1140.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.420936 (E_RNA) where: Base-Base interactions energy: -796.458 where: short stacking energy: -331.649 Base-Backbone interact. energy: -1.010 local terms energy: -346.952532 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -102.164 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1121.446629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.446629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.783686 (E_RNA) where: Base-Base interactions energy: -784.266 where: short stacking energy: -329.273 Base-Backbone interact. energy: -0.729 local terms energy: -339.787814 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -55.940 tors. eta vs tors. theta energy: -100.345 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1080.957547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.957547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.737420 (E_RNA) where: Base-Base interactions energy: -754.868 where: short stacking energy: -316.818 Base-Backbone interact. energy: 0.700 local terms energy: -329.568640 where: bonds (distance) C4'-P energy: -64.573 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -90.817 Dist. restrs. and SS energy: 2.780 (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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1058.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.108943 (E_RNA) where: Base-Base interactions energy: -742.438 where: short stacking energy: -312.791 Base-Backbone interact. energy: -2.368 local terms energy: -318.303052 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1036.138668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.138668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.478732 (E_RNA) where: Base-Base interactions energy: -726.341 where: short stacking energy: -304.460 Base-Backbone interact. energy: -1.600 local terms energy: -311.538450 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -970.339687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.339687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.624655 (E_RNA) where: Base-Base interactions energy: -690.582 where: short stacking energy: -280.849 Base-Backbone interact. energy: -0.938 local terms energy: -283.105026 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -966.410887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.410887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.396460 (E_RNA) where: Base-Base interactions energy: -683.518 where: short stacking energy: -285.257 Base-Backbone interact. energy: 1.912 local terms energy: -285.790892 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -903.020883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.020883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.992420 (E_RNA) where: Base-Base interactions energy: -644.065 where: short stacking energy: -256.454 Base-Backbone interact. energy: -0.502 local terms energy: -262.425345 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -74.437 Dist. restrs. and SS energy: 3.972 (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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -803.964791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.964791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.796217 (E_RNA) where: Base-Base interactions energy: -572.159 where: short stacking energy: -239.594 Base-Backbone interact. energy: 0.917 local terms energy: -248.553331 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 15.831 (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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -756.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.859119 (E_RNA) where: Base-Base interactions energy: -539.609 where: short stacking energy: -225.605 Base-Backbone interact. energy: 0.436 local terms energy: -226.685685 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 9.828 (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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1129.418817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.418817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.608664 (E_RNA) where: Base-Base interactions energy: -783.120 where: short stacking energy: -319.546 Base-Backbone interact. energy: -1.411 local terms energy: -348.077359 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -97.247 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1110.610386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.610386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.550130 (E_RNA) where: Base-Base interactions energy: -783.667 where: short stacking energy: -337.053 Base-Backbone interact. energy: -0.047 local terms energy: -331.835543 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -66.712 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -98.189 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1070.322694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.667544 (E_RNA) where: Base-Base interactions energy: -736.648 where: short stacking energy: -321.200 Base-Backbone interact. energy: -0.854 local terms energy: -337.166030 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -98.310 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1073.776099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.776099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.296879 (E_RNA) where: Base-Base interactions energy: -764.295 where: short stacking energy: -329.333 Base-Backbone interact. energy: -0.492 local terms energy: -311.510314 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1041.655632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.655632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.789689 (E_RNA) where: Base-Base interactions energy: -725.904 where: short stacking energy: -309.332 Base-Backbone interact. energy: -1.378 local terms energy: -316.508135 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -985.446378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.446378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.982840 (E_RNA) where: Base-Base interactions energy: -692.106 where: short stacking energy: -287.014 Base-Backbone interact. energy: -0.286 local terms energy: -295.590723 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -83.043 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -939.984076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.984076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.395786 (E_RNA) where: Base-Base interactions energy: -664.664 where: short stacking energy: -282.177 Base-Backbone interact. energy: 0.903 local terms energy: -281.634655 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -89.340 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -909.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.394201 (E_RNA) where: Base-Base interactions energy: -632.777 where: short stacking energy: -275.629 Base-Backbone interact. energy: 3.673 local terms energy: -288.290399 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -793.823412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.823412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.288255 (E_RNA) where: Base-Base interactions energy: -554.874 where: short stacking energy: -219.555 Base-Backbone interact. energy: 0.690 local terms energy: -246.104575 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -831.595473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.595473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.485124 (E_RNA) where: Base-Base interactions energy: -566.385 where: short stacking energy: -243.385 Base-Backbone interact. energy: 0.573 local terms energy: -275.673568 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1146.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.111086 (E_RNA) where: Base-Base interactions energy: -797.647 where: short stacking energy: -348.091 Base-Backbone interact. energy: -1.166 local terms energy: -350.297453 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 2.459 (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: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1100.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.016151 (E_RNA) where: Base-Base interactions energy: -775.333 where: short stacking energy: -329.374 Base-Backbone interact. energy: -1.513 local terms energy: -327.170565 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -73.774 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -96.662 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1069.991490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.991490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.760898 (E_RNA) where: Base-Base interactions energy: -764.599 where: short stacking energy: -314.011 Base-Backbone interact. energy: -1.493 local terms energy: -307.668632 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -91.327 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1056.110620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.110620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.367818 (E_RNA) where: Base-Base interactions energy: -746.830 where: short stacking energy: -318.013 Base-Backbone interact. energy: -0.289 local terms energy: -311.248240 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -93.885 Dist. restrs. and SS energy: 2.257 (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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1026.401890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.401890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.760495 (E_RNA) where: Base-Base interactions energy: -703.947 where: short stacking energy: -286.563 Base-Backbone interact. energy: -0.412 local terms energy: -324.401224 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -93.253 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -999.651273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.651273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.194272 (E_RNA) where: Base-Base interactions energy: -702.662 where: short stacking energy: -284.625 Base-Backbone interact. energy: -1.395 local terms energy: -296.137399 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -953.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.816659 (E_RNA) where: Base-Base interactions energy: -670.181 where: short stacking energy: -290.347 Base-Backbone interact. energy: -0.608 local terms energy: -291.027783 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -79.050 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -932.647776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.647776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.773568 (E_RNA) where: Base-Base interactions energy: -656.267 where: short stacking energy: -263.336 Base-Backbone interact. energy: -1.905 local terms energy: -281.601136 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -810.101886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.101886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.154231 (E_RNA) where: Base-Base interactions energy: -566.674 where: short stacking energy: -223.158 Base-Backbone interact. energy: 0.196 local terms energy: -263.675789 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 20.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -790.184143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.184143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.222265 (E_RNA) where: Base-Base interactions energy: -569.332 where: short stacking energy: -247.181 Base-Backbone interact. energy: 1.535 local terms energy: -234.425343 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1144.014293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.014293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.005075 (E_RNA) where: Base-Base interactions energy: -791.909 where: short stacking energy: -353.953 Base-Backbone interact. energy: -0.701 local terms energy: -354.394879 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -106.634 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1106.522944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.522944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.139435 (E_RNA) where: Base-Base interactions energy: -780.262 where: short stacking energy: -337.764 Base-Backbone interact. energy: -0.162 local terms energy: -329.716173 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -96.801 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1071.625886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.625886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.355330 (E_RNA) where: Base-Base interactions energy: -763.244 where: short stacking energy: -302.352 Base-Backbone interact. energy: -0.379 local terms energy: -310.732030 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -91.093 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1060.174365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.174365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.567307 (E_RNA) where: Base-Base interactions energy: -743.244 where: short stacking energy: -304.654 Base-Backbone interact. energy: -0.062 local terms energy: -319.261702 where: bonds (distance) C4'-P energy: -66.588 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -95.280 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1039.099143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.099143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.381278 (E_RNA) where: Base-Base interactions energy: -733.635 where: short stacking energy: -316.423 Base-Backbone interact. energy: 1.006 local terms energy: -308.751896 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -996.195951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.195951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.444507 (E_RNA) where: Base-Base interactions energy: -705.967 where: short stacking energy: -296.123 Base-Backbone interact. energy: -1.110 local terms energy: -291.368224 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -89.365 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -938.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.719413 (E_RNA) where: Base-Base interactions energy: -671.695 where: short stacking energy: -283.186 Base-Backbone interact. energy: 0.493 local terms energy: -270.517401 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -917.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.926845 (E_RNA) where: Base-Base interactions energy: -661.138 where: short stacking energy: -263.600 Base-Backbone interact. energy: 2.603 local terms energy: -266.391266 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -77.631 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -823.187282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.187282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.730092 (E_RNA) where: Base-Base interactions energy: -573.855 where: short stacking energy: -244.158 Base-Backbone interact. energy: 0.353 local terms energy: -260.228053 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 10.543 (S_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: -791.800217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.800217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.436700 (E_RNA) where: Base-Base interactions energy: -566.494 where: short stacking energy: -231.218 Base-Backbone interact. energy: 1.027 local terms energy: -229.969726 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1148.503314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.503314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.689591 (E_RNA) where: Base-Base interactions energy: -786.615 where: short stacking energy: -355.963 Base-Backbone interact. energy: -0.888 local terms energy: -365.186137 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -79.527 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -107.219 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1115.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.018540 (E_RNA) where: Base-Base interactions energy: -766.626 where: short stacking energy: -329.910 Base-Backbone interact. energy: -0.486 local terms energy: -353.906829 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -101.671 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1088.328310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.328310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.523332 (E_RNA) where: Base-Base interactions energy: -750.790 where: short stacking energy: -322.287 Base-Backbone interact. energy: -0.127 local terms energy: -341.606578 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -102.941 Dist. restrs. and SS energy: 4.195 (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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1061.685817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.533711 (E_RNA) where: Base-Base interactions energy: -756.679 where: short stacking energy: -315.270 Base-Backbone interact. energy: -0.725 local terms energy: -307.129649 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -86.148 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1024.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.525773 (E_RNA) where: Base-Base interactions energy: -715.883 where: short stacking energy: -290.513 Base-Backbone interact. energy: 2.319 local terms energy: -312.961608 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -86.625 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1001.793700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.793700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.397346 (E_RNA) where: Base-Base interactions energy: -712.377 where: short stacking energy: -291.165 Base-Backbone interact. energy: 0.000 local terms energy: -293.020657 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -89.984 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -941.808400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.808400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.355524 (E_RNA) where: Base-Base interactions energy: -669.454 where: short stacking energy: -280.089 Base-Backbone interact. energy: -0.515 local terms energy: -275.386697 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -916.369146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.369146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.074542 (E_RNA) where: Base-Base interactions energy: -650.201 where: short stacking energy: -261.146 Base-Backbone interact. energy: -0.394 local terms energy: -273.479333 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: 7.705 (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: 334 Temperature: 1.300000 Total energy: -833.150815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.150815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.543396 (E_RNA) where: Base-Base interactions energy: -582.285 where: short stacking energy: -242.840 Base-Backbone interact. energy: -2.360 local terms energy: -256.898652 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -64.616 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -776.552424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.552424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.846353 (E_RNA) where: Base-Base interactions energy: -536.044 where: short stacking energy: -228.846 Base-Backbone interact. energy: -0.714 local terms energy: -250.088298 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 10.294 (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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1129.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.423426 (E_RNA) where: Base-Base interactions energy: -778.696 where: short stacking energy: -338.708 Base-Backbone interact. energy: -0.006 local terms energy: -351.721289 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1104.671726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.671726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.981837 (E_RNA) where: Base-Base interactions energy: -784.363 where: short stacking energy: -336.522 Base-Backbone interact. energy: 0.213 local terms energy: -322.832482 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -94.326 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1090.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.721187 (E_RNA) where: Base-Base interactions energy: -769.498 where: short stacking energy: -324.814 Base-Backbone interact. energy: -0.721 local terms energy: -323.501734 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -96.251 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1020.321953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.321953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.956480 (E_RNA) where: Base-Base interactions energy: -691.571 where: short stacking energy: -301.771 Base-Backbone interact. energy: 0.372 local terms energy: -331.757649 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -73.557 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -86.557 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1048.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.093147 (E_RNA) where: Base-Base interactions energy: -748.388 where: short stacking energy: -317.046 Base-Backbone interact. energy: 0.471 local terms energy: -304.175918 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -91.661 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -992.031637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.031637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.424757 (E_RNA) where: Base-Base interactions energy: -688.593 where: short stacking energy: -289.390 Base-Backbone interact. energy: 0.110 local terms energy: -307.941333 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -85.979 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -948.006622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.006622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.144170 (E_RNA) where: Base-Base interactions energy: -666.509 where: short stacking energy: -270.532 Base-Backbone interact. energy: -1.224 local terms energy: -281.411211 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -934.153664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.153664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.487046 (E_RNA) where: Base-Base interactions energy: -657.110 where: short stacking energy: -279.600 Base-Backbone interact. energy: -0.680 local terms energy: -282.697102 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -86.405 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -812.716784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.716784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.043937 (E_RNA) where: Base-Base interactions energy: -590.808 where: short stacking energy: -241.513 Base-Backbone interact. energy: 1.608 local terms energy: -231.843860 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -66.073 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -751.814483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.814483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.322997 (E_RNA) where: Base-Base interactions energy: -535.519 where: short stacking energy: -234.697 Base-Backbone interact. energy: 8.653 local terms energy: -240.457504 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -62.410 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1136.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.004216 (E_RNA) where: Base-Base interactions energy: -781.457 where: short stacking energy: -341.707 Base-Backbone interact. energy: -0.479 local terms energy: -356.067900 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -103.442 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1104.966179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.966179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.364710 (E_RNA) where: Base-Base interactions energy: -789.776 where: short stacking energy: -334.578 Base-Backbone interact. energy: 0.410 local terms energy: -317.999182 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -94.232 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1076.878081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.878081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.199906 (E_RNA) where: Base-Base interactions energy: -765.142 where: short stacking energy: -319.550 Base-Backbone interact. energy: -0.930 local terms energy: -313.127936 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -93.881 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1022.063334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.063334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.360222 (E_RNA) where: Base-Base interactions energy: -706.175 where: short stacking energy: -292.769 Base-Backbone interact. energy: 0.548 local terms energy: -317.733077 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -88.498 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1019.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.028146 (E_RNA) where: Base-Base interactions energy: -715.862 where: short stacking energy: -314.401 Base-Backbone interact. energy: -0.834 local terms energy: -310.332398 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -92.534 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1006.963268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.963268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.181167 (E_RNA) where: Base-Base interactions energy: -731.200 where: short stacking energy: -296.333 Base-Backbone interact. energy: 1.816 local terms energy: -278.797143 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -956.604235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.604235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.979007 (E_RNA) where: Base-Base interactions energy: -688.679 where: short stacking energy: -292.021 Base-Backbone interact. energy: -1.231 local terms energy: -277.069337 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -88.740 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -899.065365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.065365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.827816 (E_RNA) where: Base-Base interactions energy: -636.829 where: short stacking energy: -257.912 Base-Backbone interact. energy: -0.788 local terms energy: -264.210276 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -790.943308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.943308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.908031 (E_RNA) where: Base-Base interactions energy: -566.948 where: short stacking energy: -229.738 Base-Backbone interact. energy: 0.840 local terms energy: -240.799656 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 15.965 (S_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: -752.319365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.319365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.372668 (E_RNA) where: Base-Base interactions energy: -537.168 where: short stacking energy: -229.363 Base-Backbone interact. energy: 1.298 local terms energy: -233.502023 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -56.847 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1123.676552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.676552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.305913 (E_RNA) where: Base-Base interactions energy: -790.078 where: short stacking energy: -329.699 Base-Backbone interact. energy: -0.453 local terms energy: -333.774531 where: bonds (distance) C4'-P energy: -62.493 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -90.668 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1101.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.617322 (E_RNA) where: Base-Base interactions energy: -767.220 where: short stacking energy: -312.819 Base-Backbone interact. energy: -1.385 local terms energy: -336.012388 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -94.454 Dist. restrs. and SS energy: 3.266 (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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1067.608548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.608548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.170570 (E_RNA) where: Base-Base interactions energy: -748.053 where: short stacking energy: -317.979 Base-Backbone interact. energy: 0.242 local terms energy: -321.359207 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -95.107 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1039.749579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.749579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.968838 (E_RNA) where: Base-Base interactions energy: -733.533 where: short stacking energy: -333.012 Base-Backbone interact. energy: -1.630 local terms energy: -306.806426 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -95.483 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -988.289744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.289744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.413065 (E_RNA) where: Base-Base interactions energy: -687.987 where: short stacking energy: -285.692 Base-Backbone interact. energy: -0.917 local terms energy: -302.508279 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -84.616 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1012.547429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.547429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.561111 (E_RNA) where: Base-Base interactions energy: -713.523 where: short stacking energy: -307.315 Base-Backbone interact. energy: -0.880 local terms energy: -299.158284 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -89.291 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -928.096322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.096322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.137611 (E_RNA) where: Base-Base interactions energy: -643.073 where: short stacking energy: -269.109 Base-Backbone interact. energy: -0.428 local terms energy: -293.636817 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -897.709493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.709493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.349511 (E_RNA) where: Base-Base interactions energy: -634.465 where: short stacking energy: -264.039 Base-Backbone interact. energy: 1.143 local terms energy: -267.027267 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -69.025 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: 2.640 (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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -778.632670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.632670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.150134 (E_RNA) where: Base-Base interactions energy: -546.041 where: short stacking energy: -242.280 Base-Backbone interact. energy: 3.322 local terms energy: -253.431398 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 17.517 (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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -759.243295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.243295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.203476 (E_RNA) where: Base-Base interactions energy: -530.184 where: short stacking energy: -238.761 Base-Backbone interact. energy: -0.095 local terms energy: -247.924205 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 18.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1126.322187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.571293 (E_RNA) where: Base-Base interactions energy: -783.759 where: short stacking energy: -333.758 Base-Backbone interact. energy: -0.985 local terms energy: -341.827786 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -100.311 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1103.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.533216 (E_RNA) where: Base-Base interactions energy: -782.758 where: short stacking energy: -332.305 Base-Backbone interact. energy: -0.477 local terms energy: -322.297370 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -65.755 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -94.414 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1084.900780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.900780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.419710 (E_RNA) where: Base-Base interactions energy: -765.021 where: short stacking energy: -327.976 Base-Backbone interact. energy: -1.664 local terms energy: -320.734997 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -97.928 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1029.142526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.142526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.534134 (E_RNA) where: Base-Base interactions energy: -725.259 where: short stacking energy: -297.861 Base-Backbone interact. energy: -1.364 local terms energy: -302.911029 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -91.815 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1007.606925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.606925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.520244 (E_RNA) where: Base-Base interactions energy: -716.722 where: short stacking energy: -302.696 Base-Backbone interact. energy: 0.734 local terms energy: -292.532048 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -85.386 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1001.882947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.882947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.548759 (E_RNA) where: Base-Base interactions energy: -709.076 where: short stacking energy: -300.262 Base-Backbone interact. energy: 0.242 local terms energy: -294.715190 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -90.448 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -930.202709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.202709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.803066 (E_RNA) where: Base-Base interactions energy: -660.637 where: short stacking energy: -260.146 Base-Backbone interact. energy: 4.695 local terms energy: -281.860789 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -77.431 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -895.994079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.994079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.822462 (E_RNA) where: Base-Base interactions energy: -655.560 where: short stacking energy: -279.501 Base-Backbone interact. energy: -0.978 local terms energy: -245.284686 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -798.382705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.382705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.545874 (E_RNA) where: Base-Base interactions energy: -567.812 where: short stacking energy: -236.148 Base-Backbone interact. energy: 0.219 local terms energy: -244.953286 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 14.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -771.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.895887 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -236.978 Base-Backbone interact. energy: 4.366 local terms energy: -237.163451 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -59.331 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1153.344589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.344589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.996240 (E_RNA) where: Base-Base interactions energy: -810.797 where: short stacking energy: -355.122 Base-Backbone interact. energy: -0.720 local terms energy: -342.478883 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -101.152 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1090.595589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.595589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.211019 (E_RNA) where: Base-Base interactions energy: -765.781 where: short stacking energy: -332.917 Base-Backbone interact. energy: -1.346 local terms energy: -326.083961 where: bonds (distance) C4'-P energy: -62.626 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -90.617 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1070.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.574130 (E_RNA) where: Base-Base interactions energy: -763.041 where: short stacking energy: -312.019 Base-Backbone interact. energy: 0.204 local terms energy: -311.736906 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1051.993447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.993447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.889751 (E_RNA) where: Base-Base interactions energy: -728.140 where: short stacking energy: -308.598 Base-Backbone interact. energy: -0.488 local terms energy: -326.261987 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: 2.896 (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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1014.574190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.574190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.751906 (E_RNA) where: Base-Base interactions energy: -720.543 where: short stacking energy: -290.514 Base-Backbone interact. energy: 1.346 local terms energy: -296.554313 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -83.275 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1007.056908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.056908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.375690 (E_RNA) where: Base-Base interactions energy: -710.890 where: short stacking energy: -299.311 Base-Backbone interact. energy: -0.659 local terms energy: -298.826472 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -88.221 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -931.044809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.044809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.394549 (E_RNA) where: Base-Base interactions energy: -661.693 where: short stacking energy: -280.969 Base-Backbone interact. energy: -0.361 local terms energy: -274.340740 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -85.255 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -886.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.244572 (E_RNA) where: Base-Base interactions energy: -637.543 where: short stacking energy: -255.826 Base-Backbone interact. energy: -1.894 local terms energy: -249.807245 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -770.129345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.129345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.262367 (E_RNA) where: Base-Base interactions energy: -555.650 where: short stacking energy: -233.401 Base-Backbone interact. energy: -0.124 local terms energy: -228.489072 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -49.593 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -731.771993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.771993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.543336 (E_RNA) where: Base-Base interactions energy: -498.235 where: short stacking energy: -211.715 Base-Backbone interact. energy: 0.112 local terms energy: -259.419890 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 25.771 (S_DIST_RNA) chem. 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: -1136.742752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.742752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.585840 (E_RNA) where: Base-Base interactions energy: -787.750 where: short stacking energy: -325.501 Base-Backbone interact. energy: -0.777 local terms energy: -352.059343 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -94.334 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1102.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.675639 (E_RNA) where: Base-Base interactions energy: -775.022 where: short stacking energy: -330.278 Base-Backbone interact. energy: 0.391 local terms energy: -329.044674 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -97.360 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1086.737752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.737752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.953915 (E_RNA) where: Base-Base interactions energy: -755.332 where: short stacking energy: -325.063 Base-Backbone interact. energy: -0.102 local terms energy: -334.519982 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -69.509 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: 3.216 (S_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: -1068.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.365087 (E_RNA) where: Base-Base interactions energy: -740.532 where: short stacking energy: -303.487 Base-Backbone interact. energy: -0.496 local terms energy: -330.336575 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -73.457 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -96.231 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1039.348442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.348442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.573060 (E_RNA) where: Base-Base interactions energy: -717.819 where: short stacking energy: -310.663 Base-Backbone interact. energy: -0.416 local terms energy: -324.338626 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -69.730 flat angles P-C4'-P energy: -56.021 tors. eta vs tors. theta energy: -94.773 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -986.253458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.253458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.660469 (E_RNA) where: Base-Base interactions energy: -688.420 where: short stacking energy: -295.761 Base-Backbone interact. energy: -0.342 local terms energy: -300.898635 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -943.902089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.902089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.564537 (E_RNA) where: Base-Base interactions energy: -670.720 where: short stacking energy: -282.473 Base-Backbone interact. energy: -0.460 local terms energy: -276.384712 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -917.733100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.733100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.195067 (E_RNA) where: Base-Base interactions energy: -635.129 where: short stacking energy: -290.939 Base-Backbone interact. energy: 0.055 local terms energy: -289.120854 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -86.095 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -769.320540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.320540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.001758 (E_RNA) where: Base-Base interactions energy: -529.293 where: short stacking energy: -215.036 Base-Backbone interact. energy: 2.540 local terms energy: -253.248738 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 10.681 (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: 340 Temperature: 1.350000 Total energy: -759.941153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.941153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.858924 (E_RNA) where: Base-Base interactions energy: -545.202 where: short stacking energy: -229.680 Base-Backbone interact. energy: -1.019 local terms energy: -236.638012 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 22.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1138.325321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.325321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.260427 (E_RNA) where: Base-Base interactions energy: -807.791 where: short stacking energy: -343.723 Base-Backbone interact. energy: -0.227 local terms energy: -333.242189 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -103.719 Dist. restrs. and SS energy: 2.935 (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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1103.595720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.595720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.677762 (E_RNA) where: Base-Base interactions energy: -759.104 where: short stacking energy: -329.573 Base-Backbone interact. energy: -2.897 local terms energy: -344.675791 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -50.824 tors. eta vs tors. theta energy: -100.093 Dist. restrs. and SS energy: 3.082 (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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1080.894359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.894359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.655517 (E_RNA) where: Base-Base interactions energy: -745.779 where: short stacking energy: -321.014 Base-Backbone interact. energy: -0.779 local terms energy: -335.096713 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -97.426 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1067.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.105541 (E_RNA) where: Base-Base interactions energy: -767.411 where: short stacking energy: -322.329 Base-Backbone interact. energy: 0.193 local terms energy: -303.887731 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -93.228 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1009.987301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.987301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.015344 (E_RNA) where: Base-Base interactions energy: -699.697 where: short stacking energy: -295.547 Base-Backbone interact. energy: 0.651 local terms energy: -311.968853 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -962.136423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.136423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.160649 (E_RNA) where: Base-Base interactions energy: -669.080 where: short stacking energy: -278.643 Base-Backbone interact. energy: 0.490 local terms energy: -295.569767 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -85.863 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -955.862573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.862573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.716362 (E_RNA) where: Base-Base interactions energy: -683.065 where: short stacking energy: -275.940 Base-Backbone interact. energy: -0.284 local terms energy: -274.367122 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -944.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.615487 (E_RNA) where: Base-Base interactions energy: -641.719 where: short stacking energy: -274.948 Base-Backbone interact. energy: 6.425 local terms energy: -313.322132 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: 3.965 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -789.747604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.747604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.105517 (E_RNA) where: Base-Base interactions energy: -548.005 where: short stacking energy: -216.848 Base-Backbone interact. energy: -2.921 local terms energy: -246.179060 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -68.216 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -794.499739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.499739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.310480 (E_RNA) where: Base-Base interactions energy: -550.832 where: short stacking energy: -234.090 Base-Backbone interact. energy: -1.459 local terms energy: -248.020085 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1143.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.075043 (E_RNA) where: Base-Base interactions energy: -791.390 where: short stacking energy: -330.772 Base-Backbone interact. energy: -1.300 local terms energy: -353.385322 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -71.882 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -99.401 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1107.238299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.238299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.550898 (E_RNA) where: Base-Base interactions energy: -763.146 where: short stacking energy: -332.113 Base-Backbone interact. energy: -1.062 local terms energy: -345.343301 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -101.611 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1102.909768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.909768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.959752 (E_RNA) where: Base-Base interactions energy: -776.184 where: short stacking energy: -338.544 Base-Backbone interact. energy: -0.490 local terms energy: -328.285594 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -95.805 Dist. restrs. and SS energy: 2.050 (S_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: 342 Temperature: 1.050000 Total energy: -1047.800358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.800358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.789882 (E_RNA) where: Base-Base interactions energy: -735.449 where: short stacking energy: -309.858 Base-Backbone interact. energy: -1.496 local terms energy: -313.845251 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -91.557 Dist. restrs. and SS energy: 2.990 (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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1019.157208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.004928 (E_RNA) where: Base-Base interactions energy: -712.801 where: short stacking energy: -298.033 Base-Backbone interact. energy: -0.428 local terms energy: -306.776185 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -84.377 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -966.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.810186 (E_RNA) where: Base-Base interactions energy: -682.620 where: short stacking energy: -291.233 Base-Backbone interact. energy: -0.975 local terms energy: -287.215222 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -73.792 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -960.128051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.128051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.224341 (E_RNA) where: Base-Base interactions energy: -673.488 where: short stacking energy: -264.107 Base-Backbone interact. energy: -0.435 local terms energy: -290.301380 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -918.982603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.982603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.761260 (E_RNA) where: Base-Base interactions energy: -661.547 where: short stacking energy: -275.267 Base-Backbone interact. energy: -0.903 local terms energy: -260.310745 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: 3.779 (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: 342 Temperature: 1.300000 Total energy: -838.056184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.056184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.562684 (E_RNA) where: Base-Base interactions energy: -568.856 where: short stacking energy: -235.577 Base-Backbone interact. energy: 2.471 local terms energy: -275.177689 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -75.340 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -743.357241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.357241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.575479 (E_RNA) where: Base-Base interactions energy: -523.757 where: short stacking energy: -199.328 Base-Backbone interact. energy: 0.470 local terms energy: -231.288983 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1128.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.941142 (E_RNA) where: Base-Base interactions energy: -798.087 where: short stacking energy: -351.915 Base-Backbone interact. energy: -1.150 local terms energy: -332.704276 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -100.772 Dist. restrs. and SS energy: 3.218 (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: 343 Temperature: 0.950000 Total energy: -1102.887029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.887029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.475231 (E_RNA) where: Base-Base interactions energy: -775.088 where: short stacking energy: -321.886 Base-Backbone interact. energy: -0.720 local terms energy: -329.667642 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -97.586 Dist. restrs. and SS energy: 2.588 (S_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: 343 Temperature: 1.000000 Total energy: -1111.786074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.786074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.514863 (E_RNA) where: Base-Base interactions energy: -774.048 where: short stacking energy: -329.008 Base-Backbone interact. energy: -0.327 local terms energy: -341.140242 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -101.487 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1052.378458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.378458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.978888 (E_RNA) where: Base-Base interactions energy: -731.043 where: short stacking energy: -314.486 Base-Backbone interact. energy: -1.213 local terms energy: -321.722343 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -91.601 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1045.045687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.045687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.795755 (E_RNA) where: Base-Base interactions energy: -736.346 where: short stacking energy: -314.164 Base-Backbone interact. energy: -0.704 local terms energy: -310.745819 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -98.961 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -938.344581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.344581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.067992 (E_RNA) where: Base-Base interactions energy: -642.621 where: short stacking energy: -268.849 Base-Backbone interact. energy: -1.697 local terms energy: -297.750235 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -940.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.521603 (E_RNA) where: Base-Base interactions energy: -641.641 where: short stacking energy: -256.998 Base-Backbone interact. energy: 1.130 local terms energy: -302.011203 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: 2.288 (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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -936.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.725589 (E_RNA) where: Base-Base interactions energy: -669.600 where: short stacking energy: -285.088 Base-Backbone interact. energy: 1.890 local terms energy: -273.015525 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -846.899893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.787714 (E_RNA) where: Base-Base interactions energy: -588.049 where: short stacking energy: -246.765 Base-Backbone interact. energy: -1.616 local terms energy: -268.122558 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 10.888 (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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -745.070186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.370117 (E_RNA) where: Base-Base interactions energy: -512.524 where: short stacking energy: -199.118 Base-Backbone interact. energy: 1.507 local terms energy: -249.352966 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 15.300 (S_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: 344 Temperature: 0.900000 Total energy: -1118.851192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.851192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.451394 (E_RNA) where: Base-Base interactions energy: -790.054 where: short stacking energy: -335.918 Base-Backbone interact. energy: -0.766 local terms energy: -330.630547 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -101.366 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1116.552109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.552109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.347929 (E_RNA) where: Base-Base interactions energy: -792.195 where: short stacking energy: -333.102 Base-Backbone interact. energy: -1.273 local terms energy: -324.879935 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -94.928 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1099.934360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.934360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.623901 (E_RNA) where: Base-Base interactions energy: -770.477 where: short stacking energy: -333.561 Base-Backbone interact. energy: -0.479 local terms energy: -331.667626 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: 2.690 (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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1050.855923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.855923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.738985 (E_RNA) where: Base-Base interactions energy: -732.551 where: short stacking energy: -315.217 Base-Backbone interact. energy: 0.095 local terms energy: -320.282895 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1032.652998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.652998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.139496 (E_RNA) where: Base-Base interactions energy: -723.974 where: short stacking energy: -321.911 Base-Backbone interact. energy: -1.299 local terms energy: -307.866119 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -100.003 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -972.221583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.221583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.758915 (E_RNA) where: Base-Base interactions energy: -691.213 where: short stacking energy: -283.521 Base-Backbone interact. energy: -0.387 local terms energy: -285.159103 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -77.195 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -965.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.853473 (E_RNA) where: Base-Base interactions energy: -682.596 where: short stacking energy: -288.282 Base-Backbone interact. energy: -1.261 local terms energy: -289.995652 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -941.355846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.355846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.754031 (E_RNA) where: Base-Base interactions energy: -651.004 where: short stacking energy: -288.089 Base-Backbone interact. energy: 0.367 local terms energy: -298.117226 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 7.398 (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: 344 Temperature: 1.300000 Total energy: -815.375159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.375159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.121423 (E_RNA) where: Base-Base interactions energy: -580.316 where: short stacking energy: -239.290 Base-Backbone interact. energy: 1.450 local terms energy: -240.255511 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -820.493485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.493485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.405567 (E_RNA) where: Base-Base interactions energy: -576.146 where: short stacking energy: -240.632 Base-Backbone interact. energy: 0.138 local terms energy: -257.398000 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 12.912 (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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1132.329300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.329300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.616159 (E_RNA) where: Base-Base interactions energy: -777.554 where: short stacking energy: -343.636 Base-Backbone interact. energy: -2.061 local terms energy: -356.001440 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -106.459 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1111.044172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.044172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.590966 (E_RNA) where: Base-Base interactions energy: -768.835 where: short stacking energy: -328.936 Base-Backbone interact. energy: -0.785 local terms energy: -344.971289 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -68.339 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -98.659 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1091.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.169030 (E_RNA) where: Base-Base interactions energy: -765.790 where: short stacking energy: -316.055 Base-Backbone interact. energy: -0.622 local terms energy: -327.757329 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -92.153 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1062.795855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.795855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.325669 (E_RNA) where: Base-Base interactions energy: -745.180 where: short stacking energy: -321.587 Base-Backbone interact. energy: -1.032 local terms energy: -320.114337 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -92.575 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1024.758236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.758236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.561684 (E_RNA) where: Base-Base interactions energy: -721.063 where: short stacking energy: -301.193 Base-Backbone interact. energy: 0.238 local terms energy: -305.736597 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -89.960 Dist. restrs. and SS energy: 1.803 (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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -982.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.481776 (E_RNA) where: Base-Base interactions energy: -696.891 where: short stacking energy: -287.898 Base-Backbone interact. energy: 2.686 local terms energy: -292.276715 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -81.394 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -970.482235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.482235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.605244 (E_RNA) where: Base-Base interactions energy: -670.833 where: short stacking energy: -280.407 Base-Backbone interact. energy: -0.703 local terms energy: -301.069221 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -90.326 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -898.170592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.170592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.154154 (E_RNA) where: Base-Base interactions energy: -637.697 where: short stacking energy: -278.886 Base-Backbone interact. energy: 1.824 local terms energy: -266.281053 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: 3.984 (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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -774.940821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.940821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.026466 (E_RNA) where: Base-Base interactions energy: -560.060 where: short stacking energy: -233.770 Base-Backbone interact. energy: -0.399 local terms energy: -234.567344 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -60.421 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -824.148059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.148059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.009010 (E_RNA) where: Base-Base interactions energy: -569.055 where: short stacking energy: -246.395 Base-Backbone interact. energy: 2.736 local terms energy: -272.689224 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1108.435266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.435266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.909116 (E_RNA) where: Base-Base interactions energy: -759.939 where: short stacking energy: -337.678 Base-Backbone interact. energy: -0.643 local terms energy: -350.326636 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -72.835 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -99.070 Dist. restrs. and SS energy: 2.474 (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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1085.843519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.843519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.075311 (E_RNA) where: Base-Base interactions energy: -781.890 where: short stacking energy: -333.621 Base-Backbone interact. energy: -0.584 local terms energy: -305.601818 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -96.976 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1099.198445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.198445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.822063 (E_RNA) where: Base-Base interactions energy: -770.705 where: short stacking energy: -321.103 Base-Backbone interact. energy: -0.550 local terms energy: -331.566566 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -93.734 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1058.113580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.113580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.715934 (E_RNA) where: Base-Base interactions energy: -741.567 where: short stacking energy: -311.611 Base-Backbone interact. energy: -1.026 local terms energy: -316.122566 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -994.980714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.980714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.789768 (E_RNA) where: Base-Base interactions energy: -681.841 where: short stacking energy: -287.882 Base-Backbone interact. energy: -1.178 local terms energy: -315.770922 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1018.519216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.519216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.754322 (E_RNA) where: Base-Base interactions energy: -722.215 where: short stacking energy: -303.995 Base-Backbone interact. energy: -0.846 local terms energy: -297.693471 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -983.040874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.040874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.196617 (E_RNA) where: Base-Base interactions energy: -692.572 where: short stacking energy: -300.399 Base-Backbone interact. energy: -1.457 local terms energy: -291.167707 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -83.574 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -908.284208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.284208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.090584 (E_RNA) where: Base-Base interactions energy: -631.173 where: short stacking energy: -273.639 Base-Backbone interact. energy: 1.988 local terms energy: -284.905545 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -84.148 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -854.946697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.946697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.098522 (E_RNA) where: Base-Base interactions energy: -592.913 where: short stacking energy: -257.683 Base-Backbone interact. energy: 0.925 local terms energy: -273.110736 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -808.634127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.634127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.218618 (E_RNA) where: Base-Base interactions energy: -570.254 where: short stacking energy: -249.830 Base-Backbone interact. energy: 0.471 local terms energy: -249.436344 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1113.714254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.714254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.549982 (E_RNA) where: Base-Base interactions energy: -784.057 where: short stacking energy: -340.112 Base-Backbone interact. energy: -0.782 local terms energy: -331.711772 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -96.236 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1101.947479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.893354 (E_RNA) where: Base-Base interactions energy: -772.292 where: short stacking energy: -315.019 Base-Backbone interact. energy: -0.300 local terms energy: -331.301355 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -100.297 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1072.025437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.025437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.302176 (E_RNA) where: Base-Base interactions energy: -740.476 where: short stacking energy: -315.783 Base-Backbone interact. energy: -1.134 local terms energy: -331.692921 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1049.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.763745 (E_RNA) where: Base-Base interactions energy: -733.365 where: short stacking energy: -307.051 Base-Backbone interact. energy: 0.374 local terms energy: -317.773003 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1022.065763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.473602 (E_RNA) where: Base-Base interactions energy: -706.459 where: short stacking energy: -313.690 Base-Backbone interact. energy: -0.317 local terms energy: -320.698429 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -92.346 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -996.135981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.135981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.942748 (E_RNA) where: Base-Base interactions energy: -705.659 where: short stacking energy: -287.778 Base-Backbone interact. energy: -0.475 local terms energy: -292.808753 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: 2.807 (S_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: 347 Temperature: 1.200000 Total energy: -983.325270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.325270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.679823 (E_RNA) where: Base-Base interactions energy: -697.037 where: short stacking energy: -282.274 Base-Backbone interact. energy: -0.483 local terms energy: -289.160003 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -86.474 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -889.792941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.792941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.840585 (E_RNA) where: Base-Base interactions energy: -633.653 where: short stacking energy: -272.848 Base-Backbone interact. energy: 4.269 local terms energy: -266.456776 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -70.964 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -882.744328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.744328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.866643 (E_RNA) where: Base-Base interactions energy: -622.395 where: short stacking energy: -257.129 Base-Backbone interact. energy: 5.877 local terms energy: -270.348741 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -74.426 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -784.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.418092 (E_RNA) where: Base-Base interactions energy: -541.984 where: short stacking energy: -229.657 Base-Backbone interact. energy: 1.672 local terms energy: -252.106201 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 8.395 (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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1133.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.251467 (E_RNA) where: Base-Base interactions energy: -792.627 where: short stacking energy: -328.015 Base-Backbone interact. energy: -1.325 local terms energy: -343.299729 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -99.374 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1096.305685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.305685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.456053 (E_RNA) where: Base-Base interactions energy: -763.663 where: short stacking energy: -325.173 Base-Backbone interact. energy: 1.208 local terms energy: -337.001503 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -100.102 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1055.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.489797 (E_RNA) where: Base-Base interactions energy: -735.848 where: short stacking energy: -313.837 Base-Backbone interact. energy: -0.317 local terms energy: -320.324946 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -93.588 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1059.214083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.214083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.271303 (E_RNA) where: Base-Base interactions energy: -736.691 where: short stacking energy: -313.528 Base-Backbone interact. energy: 0.257 local terms energy: -326.837142 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 4.057 (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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1024.766144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.766144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.176322 (E_RNA) where: Base-Base interactions energy: -737.660 where: short stacking energy: -301.631 Base-Backbone interact. energy: 1.972 local terms energy: -296.488262 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -91.427 Dist. restrs. and SS energy: 7.410 (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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -993.027952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.046818 (E_RNA) where: Base-Base interactions energy: -690.643 where: short stacking energy: -291.218 Base-Backbone interact. energy: -0.240 local terms energy: -304.164398 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -974.747003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.747003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.348665 (E_RNA) where: Base-Base interactions energy: -686.365 where: short stacking energy: -284.191 Base-Backbone interact. energy: -0.347 local terms energy: -290.635862 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -76.713 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -903.163903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.163903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.592237 (E_RNA) where: Base-Base interactions energy: -638.599 where: short stacking energy: -273.935 Base-Backbone interact. energy: -0.167 local terms energy: -267.826730 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: 3.428 (S_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: -858.137496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.137496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.221353 (E_RNA) where: Base-Base interactions energy: -612.087 where: short stacking energy: -258.091 Base-Backbone interact. energy: -2.484 local terms energy: -254.650732 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -76.255 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -790.131408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.131408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.408028 (E_RNA) where: Base-Base interactions energy: -535.411 where: short stacking energy: -230.830 Base-Backbone interact. energy: -2.383 local terms energy: -273.614751 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 21.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1144.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.750465 (E_RNA) where: Base-Base interactions energy: -804.697 where: short stacking energy: -339.440 Base-Backbone interact. energy: -0.902 local terms energy: -342.151994 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -102.671 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1096.915917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.915917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.050043 (E_RNA) where: Base-Base interactions energy: -770.160 where: short stacking energy: -330.969 Base-Backbone interact. energy: -2.723 local terms energy: -327.167013 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -91.486 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1071.464567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.464567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.913359 (E_RNA) where: Base-Base interactions energy: -756.501 where: short stacking energy: -312.566 Base-Backbone interact. energy: -0.517 local terms energy: -316.895039 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -89.740 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1036.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.932345 (E_RNA) where: Base-Base interactions energy: -725.943 where: short stacking energy: -316.530 Base-Backbone interact. energy: -1.229 local terms energy: -312.761091 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -95.051 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1002.075566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.075566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.291815 (E_RNA) where: Base-Base interactions energy: -716.944 where: short stacking energy: -298.310 Base-Backbone interact. energy: -1.231 local terms energy: -292.116156 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -998.363134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.363134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.692094 (E_RNA) where: Base-Base interactions energy: -705.079 where: short stacking energy: -298.439 Base-Backbone interact. energy: -0.871 local terms energy: -295.741322 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -91.780 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -961.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.010948 (E_RNA) where: Base-Base interactions energy: -702.039 where: short stacking energy: -292.731 Base-Backbone interact. energy: 1.557 local terms energy: -265.528733 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -887.813772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.813772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.263772 (E_RNA) where: Base-Base interactions energy: -646.038 where: short stacking energy: -278.879 Base-Backbone interact. energy: 4.208 local terms energy: -251.434329 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -863.556380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.556380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.034714 (E_RNA) where: Base-Base interactions energy: -606.016 where: short stacking energy: -250.585 Base-Backbone interact. energy: -1.222 local terms energy: -264.796309 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -76.829 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -820.386091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.386091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.103741 (E_RNA) where: Base-Base interactions energy: -564.085 where: short stacking energy: -233.382 Base-Backbone interact. energy: -1.364 local terms energy: -261.655246 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1147.738704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.738704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.207239 (E_RNA) where: Base-Base interactions energy: -800.812 where: short stacking energy: -334.844 Base-Backbone interact. energy: -1.685 local terms energy: -348.710440 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -102.366 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1081.123137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.123137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.908319 (E_RNA) where: Base-Base interactions energy: -754.739 where: short stacking energy: -332.714 Base-Backbone interact. energy: -2.398 local terms energy: -326.771172 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -96.758 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1064.233496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.233496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.603148 (E_RNA) where: Base-Base interactions energy: -747.275 where: short stacking energy: -315.559 Base-Backbone interact. energy: -0.773 local terms energy: -318.555061 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1040.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.580191 (E_RNA) where: Base-Base interactions energy: -721.408 where: short stacking energy: -302.972 Base-Backbone interact. energy: 0.258 local terms energy: -321.429920 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -89.537 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1019.012340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.012340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.096958 (E_RNA) where: Base-Base interactions energy: -716.633 where: short stacking energy: -297.304 Base-Backbone interact. energy: -2.270 local terms energy: -303.193191 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -86.383 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -997.580938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.580938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.838398 (E_RNA) where: Base-Base interactions energy: -712.922 where: short stacking energy: -291.093 Base-Backbone interact. energy: -0.828 local terms energy: -286.088084 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -85.829 Dist. restrs. and SS energy: 2.257 (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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -954.213140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.213140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.733548 (E_RNA) where: Base-Base interactions energy: -679.667 where: short stacking energy: -272.445 Base-Backbone interact. energy: 1.841 local terms energy: -277.907091 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -894.518905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.120088 (E_RNA) where: Base-Base interactions energy: -617.049 where: short stacking energy: -269.052 Base-Backbone interact. energy: -1.279 local terms energy: -283.792299 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -822.788450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.788450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.655891 (E_RNA) where: Base-Base interactions energy: -578.423 where: short stacking energy: -243.017 Base-Backbone interact. energy: -0.671 local terms energy: -254.561040 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -809.320242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.320242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.814015 (E_RNA) where: Base-Base interactions energy: -574.899 where: short stacking energy: -244.669 Base-Backbone interact. energy: 2.810 local terms energy: -249.724609 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -65.917 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1141.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.265608 (E_RNA) where: Base-Base interactions energy: -815.192 where: short stacking energy: -348.979 Base-Backbone interact. energy: 0.837 local terms energy: -329.910746 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1094.789118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.789118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.056320 (E_RNA) where: Base-Base interactions energy: -771.477 where: short stacking energy: -327.610 Base-Backbone interact. energy: 1.608 local terms energy: -325.187540 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -97.651 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1062.777238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.777238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.655165 (E_RNA) where: Base-Base interactions energy: -736.834 where: short stacking energy: -313.023 Base-Backbone interact. energy: -0.253 local terms energy: -328.568610 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -102.198 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1056.061336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.061336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.490845 (E_RNA) where: Base-Base interactions energy: -726.000 where: short stacking energy: -326.630 Base-Backbone interact. energy: -0.817 local terms energy: -330.673855 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1031.639563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.639563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.647605 (E_RNA) where: Base-Base interactions energy: -740.270 where: short stacking energy: -306.165 Base-Backbone interact. energy: -1.319 local terms energy: -293.058896 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -87.201 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -988.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.468970 (E_RNA) where: Base-Base interactions energy: -696.409 where: short stacking energy: -289.092 Base-Backbone interact. energy: -0.750 local terms energy: -292.309478 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -90.867 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -962.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.242254 (E_RNA) where: Base-Base interactions energy: -657.081 where: short stacking energy: -289.782 Base-Backbone interact. energy: -0.857 local terms energy: -307.303898 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -889.018918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.018918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.648397 (E_RNA) where: Base-Base interactions energy: -617.430 where: short stacking energy: -261.896 Base-Backbone interact. energy: 0.169 local terms energy: -279.386605 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -81.491 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -847.284152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.284152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.851681 (E_RNA) where: Base-Base interactions energy: -608.146 where: short stacking energy: -242.763 Base-Backbone interact. energy: 3.925 local terms energy: -247.630093 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: 4.568 (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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -815.562487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.562487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.858623 (E_RNA) where: Base-Base interactions energy: -583.578 where: short stacking energy: -249.031 Base-Backbone interact. energy: -1.248 local terms energy: -234.032930 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -70.167 Dist. restrs. and SS energy: 3.296 (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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1149.668347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.668347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.863910 (E_RNA) where: Base-Base interactions energy: -797.312 where: short stacking energy: -334.181 Base-Backbone interact. energy: -1.132 local terms energy: -353.419668 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -74.555 flat angles P-C4'-P energy: -51.278 tors. eta vs tors. theta energy: -105.979 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1107.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.579762 (E_RNA) where: Base-Base interactions energy: -767.021 where: short stacking energy: -320.568 Base-Backbone interact. energy: -1.427 local terms energy: -340.131031 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -102.053 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1072.646246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.646246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.198825 (E_RNA) where: Base-Base interactions energy: -753.582 where: short stacking energy: -319.165 Base-Backbone interact. energy: 0.264 local terms energy: -321.880758 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -68.058 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1034.442804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.442804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.629255 (E_RNA) where: Base-Base interactions energy: -725.963 where: short stacking energy: -320.394 Base-Backbone interact. energy: -0.735 local terms energy: -309.931556 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1004.417274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.417274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.957189 (E_RNA) where: Base-Base interactions energy: -709.064 where: short stacking energy: -293.968 Base-Backbone interact. energy: 4.425 local terms energy: -309.318717 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: 9.540 (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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1010.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.155802 (E_RNA) where: Base-Base interactions energy: -721.412 where: short stacking energy: -304.323 Base-Backbone interact. energy: -1.049 local terms energy: -290.695146 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -92.054 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -986.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.990760 (E_RNA) where: Base-Base interactions energy: -682.635 where: short stacking energy: -282.685 Base-Backbone interact. energy: -0.182 local terms energy: -305.173744 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -91.438 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -880.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.950835 (E_RNA) where: Base-Base interactions energy: -643.534 where: short stacking energy: -279.247 Base-Backbone interact. energy: 0.908 local terms energy: -245.325216 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -76.419 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -841.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.555974 (E_RNA) where: Base-Base interactions energy: -605.879 where: short stacking energy: -248.945 Base-Backbone interact. energy: 8.888 local terms energy: -258.564750 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: 13.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -847.860898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.860898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.731758 (E_RNA) where: Base-Base interactions energy: -589.540 where: short stacking energy: -253.619 Base-Backbone interact. energy: 0.514 local terms energy: -265.705623 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1145.332513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.332513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.062969 (E_RNA) where: Base-Base interactions energy: -799.100 where: short stacking energy: -324.908 Base-Backbone interact. energy: -1.068 local terms energy: -347.895002 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -74.069 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -98.233 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1106.290413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.290413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.013696 (E_RNA) where: Base-Base interactions energy: -767.227 where: short stacking energy: -333.947 Base-Backbone interact. energy: -1.221 local terms energy: -340.566490 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -105.939 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1061.832543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.832543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.042325 (E_RNA) where: Base-Base interactions energy: -748.102 where: short stacking energy: -324.834 Base-Backbone interact. energy: 0.846 local terms energy: -316.786315 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -95.082 Dist. restrs. and SS energy: 2.210 (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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1025.173317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.173317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.266864 (E_RNA) where: Base-Base interactions energy: -714.256 where: short stacking energy: -306.005 Base-Backbone interact. energy: -1.723 local terms energy: -313.288389 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -90.040 Dist. restrs. and SS energy: 4.094 (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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -998.368687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.368687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.840700 (E_RNA) where: Base-Base interactions energy: -700.815 where: short stacking energy: -307.992 Base-Backbone interact. energy: -0.095 local terms energy: -298.931090 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1005.028914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.028914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.625821 (E_RNA) where: Base-Base interactions energy: -705.341 where: short stacking energy: -304.212 Base-Backbone interact. energy: -0.443 local terms energy: -302.841184 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -92.377 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -988.776249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.776249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.185844 (E_RNA) where: Base-Base interactions energy: -694.197 where: short stacking energy: -284.518 Base-Backbone interact. energy: -1.739 local terms energy: -297.249997 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: 4.410 (S_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: 353 Temperature: 1.250000 Total energy: -905.811557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.811557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.324693 (E_RNA) where: Base-Base interactions energy: -647.976 where: short stacking energy: -278.832 Base-Backbone interact. energy: 1.223 local terms energy: -268.572294 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: 9.513 (S_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: 353 Temperature: 1.300000 Total energy: -812.989626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.989626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.963456 (E_RNA) where: Base-Base interactions energy: -565.524 where: short stacking energy: -223.623 Base-Backbone interact. energy: -1.056 local terms energy: -253.383454 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -830.526753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.526753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.509735 (E_RNA) where: Base-Base interactions energy: -576.444 where: short stacking energy: -247.486 Base-Backbone interact. energy: -0.645 local terms energy: -263.420446 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -70.365 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1114.056778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.056778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.488165 (E_RNA) where: Base-Base interactions energy: -795.954 where: short stacking energy: -341.386 Base-Backbone interact. energy: -0.560 local terms energy: -320.974160 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -98.497 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1125.084778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.084778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.169854 (E_RNA) where: Base-Base interactions energy: -791.066 where: short stacking energy: -329.542 Base-Backbone interact. energy: -0.808 local terms energy: -336.295846 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -96.183 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1063.112067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.112067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.824777 (E_RNA) where: Base-Base interactions energy: -738.061 where: short stacking energy: -329.896 Base-Backbone interact. energy: -0.906 local terms energy: -327.857919 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -93.654 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1050.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.789961 (E_RNA) where: Base-Base interactions energy: -737.870 where: short stacking energy: -317.832 Base-Backbone interact. energy: -0.731 local terms energy: -315.189260 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -49.481 tors. eta vs tors. theta energy: -92.447 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1008.364520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.364520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.433252 (E_RNA) where: Base-Base interactions energy: -698.501 where: short stacking energy: -290.096 Base-Backbone interact. energy: -1.416 local terms energy: -311.516617 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -95.521 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -983.541209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.541209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.446638 (E_RNA) where: Base-Base interactions energy: -670.635 where: short stacking energy: -286.416 Base-Backbone interact. energy: -0.720 local terms energy: -316.091425 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -86.994 Dist. restrs. and SS energy: 3.905 (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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -954.803794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.803794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.783432 (E_RNA) where: Base-Base interactions energy: -672.589 where: short stacking energy: -269.442 Base-Backbone interact. energy: -0.804 local terms energy: -283.390477 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -909.684395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.684395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.498066 (E_RNA) where: Base-Base interactions energy: -642.787 where: short stacking energy: -276.700 Base-Backbone interact. energy: -0.973 local terms energy: -270.738063 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -882.353603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.353603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.081298 (E_RNA) where: Base-Base interactions energy: -624.292 where: short stacking energy: -257.697 Base-Backbone interact. energy: 4.392 local terms energy: -270.181078 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -70.295 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -838.298591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.298591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.156738 (E_RNA) where: Base-Base interactions energy: -622.745 where: short stacking energy: -260.617 Base-Backbone interact. energy: 6.825 local terms energy: -229.236935 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 6.858 (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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1123.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.025564 (E_RNA) where: Base-Base interactions energy: -774.547 where: short stacking energy: -324.479 Base-Backbone interact. energy: -1.746 local terms energy: -349.732196 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 2.319 (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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1105.162901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.162901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.857156 (E_RNA) where: Base-Base interactions energy: -779.431 where: short stacking energy: -328.340 Base-Backbone interact. energy: -0.690 local terms energy: -327.736658 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -93.887 Dist. restrs. and SS energy: 2.694 (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: 355 Temperature: 1.000000 Total energy: -1094.313435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.313435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.445383 (E_RNA) where: Base-Base interactions energy: -772.418 where: short stacking energy: -328.548 Base-Backbone interact. energy: -0.132 local terms energy: -324.895143 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -97.355 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1049.882971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.882971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.080298 (E_RNA) where: Base-Base interactions energy: -750.232 where: short stacking energy: -320.896 Base-Backbone interact. energy: -1.432 local terms energy: -301.416570 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -101.182 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1019.988099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.988099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.115702 (E_RNA) where: Base-Base interactions energy: -707.174 where: short stacking energy: -299.292 Base-Backbone interact. energy: 0.496 local terms energy: -315.437723 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -982.023959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.023959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.347874 (E_RNA) where: Base-Base interactions energy: -671.010 where: short stacking energy: -288.809 Base-Backbone interact. energy: -0.533 local terms energy: -318.804698 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -81.273 Dist. restrs. and SS energy: 8.324 (S_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: 355 Temperature: 1.200000 Total energy: -951.428646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.428646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.528278 (E_RNA) where: Base-Base interactions energy: -678.874 where: short stacking energy: -276.700 Base-Backbone interact. energy: 0.763 local terms energy: -276.417903 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -899.596477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.596477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.364500 (E_RNA) where: Base-Base interactions energy: -614.454 where: short stacking energy: -268.590 Base-Backbone interact. energy: -1.958 local terms energy: -292.952316 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: 9.768 (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: 355 Temperature: 1.300000 Total energy: -867.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.245963 (E_RNA) where: Base-Base interactions energy: -619.554 where: short stacking energy: -246.129 Base-Backbone interact. energy: 0.470 local terms energy: -256.161468 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 7.388 (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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -840.575761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.575761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.832916 (E_RNA) where: Base-Base interactions energy: -587.721 where: short stacking energy: -244.862 Base-Backbone interact. energy: -0.719 local terms energy: -258.392514 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -67.810 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1108.037704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.037704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.979673 (E_RNA) where: Base-Base interactions energy: -777.517 where: short stacking energy: -345.710 Base-Backbone interact. energy: -1.292 local terms energy: -331.170371 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -100.701 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1098.518711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.518711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.913510 (E_RNA) where: Base-Base interactions energy: -762.916 where: short stacking energy: -328.902 Base-Backbone interact. energy: -0.501 local terms energy: -337.497256 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -99.265 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1077.002098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.002098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.732299 (E_RNA) where: Base-Base interactions energy: -761.694 where: short stacking energy: -310.221 Base-Backbone interact. energy: -0.831 local terms energy: -317.207399 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -98.258 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: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1042.620896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.620896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.689154 (E_RNA) where: Base-Base interactions energy: -740.421 where: short stacking energy: -307.082 Base-Backbone interact. energy: -0.220 local terms energy: -305.048686 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -94.673 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1032.674210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.674210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.110084 (E_RNA) where: Base-Base interactions energy: -726.434 where: short stacking energy: -315.812 Base-Backbone interact. energy: -0.634 local terms energy: -307.042311 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -975.216458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.216458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.281634 (E_RNA) where: Base-Base interactions energy: -674.696 where: short stacking energy: -283.802 Base-Backbone interact. energy: -0.971 local terms energy: -307.615437 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -90.506 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -972.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.158907 (E_RNA) where: Base-Base interactions energy: -700.193 where: short stacking energy: -297.026 Base-Backbone interact. energy: -1.256 local terms energy: -274.710350 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -81.351 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -878.004570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.004570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.943134 (E_RNA) where: Base-Base interactions energy: -617.063 where: short stacking energy: -268.259 Base-Backbone interact. energy: 2.585 local terms energy: -269.465519 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -71.892 Dist. restrs. and SS energy: 5.939 (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: 356 Temperature: 1.300000 Total energy: -911.230216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.230216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.889313 (E_RNA) where: Base-Base interactions energy: -642.349 where: short stacking energy: -262.908 Base-Backbone interact. energy: 0.135 local terms energy: -277.675710 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -849.960123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.960123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.582944 (E_RNA) where: Base-Base interactions energy: -600.642 where: short stacking energy: -252.647 Base-Backbone interact. energy: -0.150 local terms energy: -255.791319 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -72.054 Dist. restrs. and SS energy: 6.623 (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: 357 Temperature: 0.900000 Total energy: -1106.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.866244 (E_RNA) where: Base-Base interactions energy: -769.164 where: short stacking energy: -322.677 Base-Backbone interact. energy: -0.743 local terms energy: -338.958943 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -94.539 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1122.651907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.651907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.557163 (E_RNA) where: Base-Base interactions energy: -781.195 where: short stacking energy: -338.889 Base-Backbone interact. energy: -2.206 local terms energy: -342.155605 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -98.497 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1065.147546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.147546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.615516 (E_RNA) where: Base-Base interactions energy: -738.696 where: short stacking energy: -308.275 Base-Backbone interact. energy: 0.083 local terms energy: -329.002794 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -92.891 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1046.002896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.002896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.976796 (E_RNA) where: Base-Base interactions energy: -740.206 where: short stacking energy: -319.088 Base-Backbone interact. energy: 0.791 local terms energy: -307.561726 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -92.623 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1002.270619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.270619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.336771 (E_RNA) where: Base-Base interactions energy: -708.213 where: short stacking energy: -294.328 Base-Backbone interact. energy: -0.417 local terms energy: -295.706727 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -86.240 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -963.057937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.057937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.154676 (E_RNA) where: Base-Base interactions energy: -680.127 where: short stacking energy: -272.617 Base-Backbone interact. energy: 0.481 local terms energy: -287.508247 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -82.155 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -997.785219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.785219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.387794 (E_RNA) where: Base-Base interactions energy: -702.273 where: short stacking energy: -295.714 Base-Backbone interact. energy: 1.289 local terms energy: -299.404265 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -87.284 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -936.469924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.469924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.352935 (E_RNA) where: Base-Base interactions energy: -653.697 where: short stacking energy: -274.935 Base-Backbone interact. energy: 0.287 local terms energy: -287.942327 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -87.221 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -864.887904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.887904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.715140 (E_RNA) where: Base-Base interactions energy: -624.297 where: short stacking energy: -250.362 Base-Backbone interact. energy: -0.147 local terms energy: -248.271367 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -74.432 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -863.895847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.895847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.873311 (E_RNA) where: Base-Base interactions energy: -608.694 where: short stacking energy: -240.202 Base-Backbone interact. energy: 0.343 local terms energy: -259.522600 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 3.977 (S_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: 358 Temperature: 0.900000 Total energy: -1144.438384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.438384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.589564 (E_RNA) where: Base-Base interactions energy: -813.512 where: short stacking energy: -347.618 Base-Backbone interact. energy: -0.424 local terms energy: -334.652906 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -96.059 Dist. restrs. and SS energy: 4.151 (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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1114.842063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.842063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.721521 (E_RNA) where: Base-Base interactions energy: -788.311 where: short stacking energy: -333.179 Base-Backbone interact. energy: -0.416 local terms energy: -327.994535 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1066.862366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.862366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.822924 (E_RNA) where: Base-Base interactions energy: -742.201 where: short stacking energy: -314.323 Base-Backbone interact. energy: -1.671 local terms energy: -325.951197 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -97.636 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1053.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.074829 (E_RNA) where: Base-Base interactions energy: -740.952 where: short stacking energy: -316.454 Base-Backbone interact. energy: -0.674 local terms energy: -315.449519 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1011.304813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.304813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.678112 (E_RNA) where: Base-Base interactions energy: -695.419 where: short stacking energy: -296.128 Base-Backbone interact. energy: -0.027 local terms energy: -317.232624 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -93.487 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -957.754596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.754596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.491118 (E_RNA) where: Base-Base interactions energy: -670.711 where: short stacking energy: -286.118 Base-Backbone interact. energy: -1.024 local terms energy: -292.756175 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -70.780 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -81.048 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -976.258942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.258942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.889436 (E_RNA) where: Base-Base interactions energy: -680.916 where: short stacking energy: -266.209 Base-Backbone interact. energy: -0.301 local terms energy: -298.672343 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: 3.630 (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: 358 Temperature: 1.250000 Total energy: -910.268852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.268852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.738223 (E_RNA) where: Base-Base interactions energy: -645.257 where: short stacking energy: -257.431 Base-Backbone interact. energy: -1.244 local terms energy: -268.237905 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -880.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.677573 (E_RNA) where: Base-Base interactions energy: -617.690 where: short stacking energy: -254.275 Base-Backbone interact. energy: 0.036 local terms energy: -266.023596 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -853.377440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.377440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.938105 (E_RNA) where: Base-Base interactions energy: -608.336 where: short stacking energy: -242.958 Base-Backbone interact. energy: 3.172 local terms energy: -257.774838 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1127.765861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.765861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.434378 (E_RNA) where: Base-Base interactions energy: -796.082 where: short stacking energy: -328.854 Base-Backbone interact. energy: -0.283 local terms energy: -334.070035 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -99.786 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1104.182608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.182608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.434326 (E_RNA) where: Base-Base interactions energy: -755.154 where: short stacking energy: -335.737 Base-Backbone interact. energy: -0.282 local terms energy: -351.998970 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1066.152252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.152252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.978167 (E_RNA) where: Base-Base interactions energy: -749.273 where: short stacking energy: -320.686 Base-Backbone interact. energy: -1.946 local terms energy: -317.759219 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1033.606741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.606741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.059950 (E_RNA) where: Base-Base interactions energy: -737.819 where: short stacking energy: -300.076 Base-Backbone interact. energy: -0.373 local terms energy: -298.868010 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1015.141720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.141720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.758398 (E_RNA) where: Base-Base interactions energy: -705.222 where: short stacking energy: -303.026 Base-Backbone interact. energy: -0.567 local terms energy: -309.969535 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -93.334 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1002.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.691821 (E_RNA) where: Base-Base interactions energy: -693.494 where: short stacking energy: -290.032 Base-Backbone interact. energy: -0.741 local terms energy: -310.456555 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -955.525445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.525445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.718083 (E_RNA) where: Base-Base interactions energy: -687.125 where: short stacking energy: -275.557 Base-Backbone interact. energy: -1.577 local terms energy: -272.015788 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -76.603 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -915.461495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.461495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.219961 (E_RNA) where: Base-Base interactions energy: -645.431 where: short stacking energy: -268.026 Base-Backbone interact. energy: 0.870 local terms energy: -277.658468 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -79.065 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -891.232729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.232729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.095396 (E_RNA) where: Base-Base interactions energy: -649.665 where: short stacking energy: -271.774 Base-Backbone interact. energy: -0.531 local terms energy: -243.899913 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -851.275188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.275188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.988659 (E_RNA) where: Base-Base interactions energy: -605.557 where: short stacking energy: -271.776 Base-Backbone interact. energy: -0.137 local terms energy: -250.294541 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1128.795808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.795808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.241397 (E_RNA) where: Base-Base interactions energy: -785.942 where: short stacking energy: -323.827 Base-Backbone interact. energy: -1.199 local terms energy: -344.099710 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -97.953 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1106.163032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.163032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.971551 (E_RNA) where: Base-Base interactions energy: -765.843 where: short stacking energy: -321.628 Base-Backbone interact. energy: -2.282 local terms energy: -339.845940 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -98.875 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1056.394761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.394761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.231170 (E_RNA) where: Base-Base interactions energy: -742.595 where: short stacking energy: -317.221 Base-Backbone interact. energy: -0.711 local terms energy: -314.925209 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -95.239 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1050.065996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.065996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.686195 (E_RNA) where: Base-Base interactions energy: -747.560 where: short stacking energy: -320.491 Base-Backbone interact. energy: -0.665 local terms energy: -305.461070 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: 3.620 (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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1039.952426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.952426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.123264 (E_RNA) where: Base-Base interactions energy: -726.944 where: short stacking energy: -300.014 Base-Backbone interact. energy: 0.039 local terms energy: -316.217740 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1027.059937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.059937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.840364 (E_RNA) where: Base-Base interactions energy: -713.123 where: short stacking energy: -295.818 Base-Backbone interact. energy: -0.128 local terms energy: -314.588967 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -924.661801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.661801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.098099 (E_RNA) where: Base-Base interactions energy: -662.103 where: short stacking energy: -260.467 Base-Backbone interact. energy: -0.023 local terms energy: -267.972594 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -918.595346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.595346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.802274 (E_RNA) where: Base-Base interactions energy: -645.826 where: short stacking energy: -272.380 Base-Backbone interact. energy: -0.371 local terms energy: -280.604792 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -79.134 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -885.726952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.726952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.894391 (E_RNA) where: Base-Base interactions energy: -624.854 where: short stacking energy: -252.775 Base-Backbone interact. energy: 1.505 local terms energy: -271.545152 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -76.173 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -827.385186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.385186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.148350 (E_RNA) where: Base-Base interactions energy: -583.436 where: short stacking energy: -237.268 Base-Backbone interact. energy: 3.702 local terms energy: -257.415151 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1139.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.967070 (E_RNA) where: Base-Base interactions energy: -793.880 where: short stacking energy: -342.716 Base-Backbone interact. energy: -0.539 local terms energy: -347.547959 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -101.561 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1099.987868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.987868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.785889 (E_RNA) where: Base-Base interactions energy: -762.658 where: short stacking energy: -320.181 Base-Backbone interact. energy: -1.542 local terms energy: -339.585622 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -98.145 Dist. restrs. and SS energy: 3.798 (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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1039.796726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.796726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.369379 (E_RNA) where: Base-Base interactions energy: -721.305 where: short stacking energy: -307.880 Base-Backbone interact. energy: -1.763 local terms energy: -319.301179 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -92.501 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1039.484000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.484000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.570853 (E_RNA) where: Base-Base interactions energy: -707.816 where: short stacking energy: -310.872 Base-Backbone interact. energy: -0.153 local terms energy: -335.602016 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -89.043 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1001.400506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.400506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.198003 (E_RNA) where: Base-Base interactions energy: -689.010 where: short stacking energy: -279.598 Base-Backbone interact. energy: 0.078 local terms energy: -314.266577 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -90.566 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1015.619622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.619622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.515086 (E_RNA) where: Base-Base interactions energy: -702.274 where: short stacking energy: -304.599 Base-Backbone interact. energy: -0.539 local terms energy: -316.702465 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -96.678 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -936.390911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.390911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.529611 (E_RNA) where: Base-Base interactions energy: -663.580 where: short stacking energy: -260.765 Base-Backbone interact. energy: 0.052 local terms energy: -277.002099 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: 4.139 (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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -905.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.464170 (E_RNA) where: Base-Base interactions energy: -649.445 where: short stacking energy: -264.464 Base-Backbone interact. energy: -1.815 local terms energy: -262.204540 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -73.351 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -890.278155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.278155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.460069 (E_RNA) where: Base-Base interactions energy: -645.921 where: short stacking energy: -253.760 Base-Backbone interact. energy: -0.641 local terms energy: -249.897476 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -797.455047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.455047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.988268 (E_RNA) where: Base-Base interactions energy: -568.697 where: short stacking energy: -235.552 Base-Backbone interact. energy: -2.831 local terms energy: -241.460085 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1124.137762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.137762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.048377 (E_RNA) where: Base-Base interactions energy: -782.035 where: short stacking energy: -343.867 Base-Backbone interact. energy: 0.764 local terms energy: -345.777318 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -99.482 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1105.473893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.473893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.660181 (E_RNA) where: Base-Base interactions energy: -790.204 where: short stacking energy: -336.600 Base-Backbone interact. energy: -1.778 local terms energy: -316.678495 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: 3.186 (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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1047.748275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.748275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.722282 (E_RNA) where: Base-Base interactions energy: -723.765 where: short stacking energy: -305.313 Base-Backbone interact. energy: -0.917 local terms energy: -328.040270 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: 4.974 (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: 362 Temperature: 1.050000 Total energy: -1031.831242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.831242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.020110 (E_RNA) where: Base-Base interactions energy: -727.643 where: short stacking energy: -308.483 Base-Backbone interact. energy: -0.872 local terms energy: -306.505230 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -67.218 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -81.824 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1049.382455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.382455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.103855 (E_RNA) where: Base-Base interactions energy: -737.355 where: short stacking energy: -309.127 Base-Backbone interact. energy: 0.376 local terms energy: -315.125329 where: bonds (distance) C4'-P energy: -59.800 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1003.824267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.824267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.818981 (E_RNA) where: Base-Base interactions energy: -709.458 where: short stacking energy: -295.549 Base-Backbone interact. energy: -0.333 local terms energy: -295.028275 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -86.201 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -935.275012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.275012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.304966 (E_RNA) where: Base-Base interactions energy: -645.898 where: short stacking energy: -264.014 Base-Backbone interact. energy: -1.959 local terms energy: -289.447642 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -938.529875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.529875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.156457 (E_RNA) where: Base-Base interactions energy: -669.025 where: short stacking energy: -293.246 Base-Backbone interact. energy: 1.713 local terms energy: -280.844773 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -870.501700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.501700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.011992 (E_RNA) where: Base-Base interactions energy: -607.477 where: short stacking energy: -263.417 Base-Backbone interact. energy: 5.086 local terms energy: -277.620436 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -816.945416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.945416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.182041 (E_RNA) where: Base-Base interactions energy: -575.221 where: short stacking energy: -223.420 Base-Backbone interact. energy: 0.847 local terms energy: -260.807699 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 18.237 (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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1137.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.258555 (E_RNA) where: Base-Base interactions energy: -799.187 where: short stacking energy: -339.763 Base-Backbone interact. energy: -1.210 local terms energy: -340.861563 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -98.222 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1107.663890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.663890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.878003 (E_RNA) where: Base-Base interactions energy: -775.302 where: short stacking energy: -327.835 Base-Backbone interact. energy: -1.024 local terms energy: -334.552515 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -94.357 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1026.165197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.165197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.088539 (E_RNA) where: Base-Base interactions energy: -696.892 where: short stacking energy: -294.898 Base-Backbone interact. energy: -0.619 local terms energy: -332.577557 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -89.774 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1055.018234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.018234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.808178 (E_RNA) where: Base-Base interactions energy: -719.906 where: short stacking energy: -295.341 Base-Backbone interact. energy: -2.144 local terms energy: -334.758390 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -95.384 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -998.543254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.543254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.046408 (E_RNA) where: Base-Base interactions energy: -702.747 where: short stacking energy: -307.208 Base-Backbone interact. energy: -0.494 local terms energy: -296.805603 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -996.589884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.589884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.561537 (E_RNA) where: Base-Base interactions energy: -713.019 where: short stacking energy: -289.752 Base-Backbone interact. energy: -1.126 local terms energy: -286.416746 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -945.440886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.440886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.159847 (E_RNA) where: Base-Base interactions energy: -675.613 where: short stacking energy: -268.795 Base-Backbone interact. energy: -0.408 local terms energy: -272.137926 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -87.969 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -898.541260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.541260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.824348 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -274.377 Base-Backbone interact. energy: 0.627 local terms energy: -273.847311 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -71.874 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -862.642804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.642804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.858363 (E_RNA) where: Base-Base interactions energy: -609.239 where: short stacking energy: -250.300 Base-Backbone interact. energy: 0.437 local terms energy: -265.055539 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -812.533328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.533328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.826942 (E_RNA) where: Base-Base interactions energy: -590.247 where: short stacking energy: -240.749 Base-Backbone interact. energy: 5.540 local terms energy: -241.120001 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 13.294 (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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1138.655710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.521656 (E_RNA) where: Base-Base interactions energy: -794.781 where: short stacking energy: -339.437 Base-Backbone interact. energy: -1.087 local terms energy: -345.653570 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -100.515 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: 364 Temperature: 0.950000 Total energy: -1112.375245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.375245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.627237 (E_RNA) where: Base-Base interactions energy: -760.405 where: short stacking energy: -327.998 Base-Backbone interact. energy: 2.849 local terms energy: -359.070958 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -77.297 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -106.147 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1056.008116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.008116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.724886 (E_RNA) where: Base-Base interactions energy: -727.865 where: short stacking energy: -316.411 Base-Backbone interact. energy: -0.448 local terms energy: -332.411900 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -97.562 Dist. restrs. and SS energy: 4.717 (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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1019.506751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.506751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.025497 (E_RNA) where: Base-Base interactions energy: -703.494 where: short stacking energy: -307.564 Base-Backbone interact. energy: -2.899 local terms energy: -316.631843 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -99.753 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1001.473472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.473472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.062180 (E_RNA) where: Base-Base interactions energy: -694.568 where: short stacking energy: -299.227 Base-Backbone interact. energy: -0.905 local terms energy: -308.590006 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1040.562459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.654677 (E_RNA) where: Base-Base interactions energy: -702.374 where: short stacking energy: -297.147 Base-Backbone interact. energy: -0.325 local terms energy: -338.955504 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -93.231 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -938.109652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.109652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.363145 (E_RNA) where: Base-Base interactions energy: -668.454 where: short stacking energy: -273.113 Base-Backbone interact. energy: -0.861 local terms energy: -270.048340 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -895.037900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.037900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.374890 (E_RNA) where: Base-Base interactions energy: -620.674 where: short stacking energy: -258.944 Base-Backbone interact. energy: 1.111 local terms energy: -286.811899 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -75.451 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -854.942433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.942433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.227531 (E_RNA) where: Base-Base interactions energy: -605.568 where: short stacking energy: -246.830 Base-Backbone interact. energy: 4.219 local terms energy: -258.878593 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -62.928 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -780.132874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.132874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.597798 (E_RNA) where: Base-Base interactions energy: -556.359 where: short stacking energy: -240.792 Base-Backbone interact. energy: 0.543 local terms energy: -238.781535 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1123.531151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.531151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.930227 (E_RNA) where: Base-Base interactions energy: -784.695 where: short stacking energy: -325.324 Base-Backbone interact. energy: -0.033 local terms energy: -342.202015 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -101.792 Dist. restrs. and SS energy: 3.399 (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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1099.392107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.392107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.276456 (E_RNA) where: Base-Base interactions energy: -773.940 where: short stacking energy: -323.575 Base-Backbone interact. energy: 1.568 local terms energy: -328.903600 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1071.219678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.219678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.317293 (E_RNA) where: Base-Base interactions energy: -755.126 where: short stacking energy: -314.581 Base-Backbone interact. energy: -0.711 local terms energy: -318.480955 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1039.413003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.413003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.832545 (E_RNA) where: Base-Base interactions energy: -735.034 where: short stacking energy: -314.716 Base-Backbone interact. energy: -2.099 local terms energy: -303.699999 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1017.634249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.634249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.161449 (E_RNA) where: Base-Base interactions energy: -717.748 where: short stacking energy: -301.808 Base-Backbone interact. energy: 0.574 local terms energy: -302.987861 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -86.936 Dist. restrs. and SS energy: 2.527 (S_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: 365 Temperature: 1.150000 Total energy: -1013.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.611899 (E_RNA) where: Base-Base interactions energy: -715.039 where: short stacking energy: -309.718 Base-Backbone interact. energy: 0.697 local terms energy: -300.269878 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -92.658 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -955.049644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.049644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.202089 (E_RNA) where: Base-Base interactions energy: -691.455 where: short stacking energy: -285.205 Base-Backbone interact. energy: -1.828 local terms energy: -264.919525 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: 3.152 (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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -877.802537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.802537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.433210 (E_RNA) where: Base-Base interactions energy: -619.958 where: short stacking energy: -263.177 Base-Backbone interact. energy: -1.053 local terms energy: -265.421798 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 8.631 (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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -916.959453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.959453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.709428 (E_RNA) where: Base-Base interactions energy: -641.404 where: short stacking energy: -253.691 Base-Backbone interact. energy: -2.132 local terms energy: -278.173262 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -808.365448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.365448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.585817 (E_RNA) where: Base-Base interactions energy: -561.523 where: short stacking energy: -236.095 Base-Backbone interact. energy: -0.138 local terms energy: -261.924976 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -69.563 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1133.239924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.239924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.527343 (E_RNA) where: Base-Base interactions energy: -776.020 where: short stacking energy: -331.223 Base-Backbone interact. energy: -0.365 local terms energy: -360.142967 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1121.824588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.824588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.553409 (E_RNA) where: Base-Base interactions energy: -792.343 where: short stacking energy: -339.815 Base-Backbone interact. energy: -0.352 local terms energy: -331.858540 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -102.466 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1051.090085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.090085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.860018 (E_RNA) where: Base-Base interactions energy: -745.814 where: short stacking energy: -310.319 Base-Backbone interact. energy: -0.330 local terms energy: -308.716006 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -92.344 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1038.946408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.946408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.432447 (E_RNA) where: Base-Base interactions energy: -721.336 where: short stacking energy: -301.223 Base-Backbone interact. energy: -1.220 local terms energy: -317.876508 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -72.942 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1026.807272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.807272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.561735 (E_RNA) where: Base-Base interactions energy: -720.079 where: short stacking energy: -288.774 Base-Backbone interact. energy: 0.051 local terms energy: -310.533255 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -87.544 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -980.346380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.346380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.385388 (E_RNA) where: Base-Base interactions energy: -696.552 where: short stacking energy: -299.468 Base-Backbone interact. energy: 0.190 local terms energy: -287.023503 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -929.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.924443 (E_RNA) where: Base-Base interactions energy: -653.802 where: short stacking energy: -273.922 Base-Backbone interact. energy: -0.290 local terms energy: -277.833116 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -886.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.140684 (E_RNA) where: Base-Base interactions energy: -615.002 where: short stacking energy: -252.983 Base-Backbone interact. energy: 1.311 local terms energy: -282.449237 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -901.465630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.804969 (E_RNA) where: Base-Base interactions energy: -651.403 where: short stacking energy: -280.836 Base-Backbone interact. energy: -0.629 local terms energy: -261.773232 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -73.478 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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -810.045745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.045745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.789236 (E_RNA) where: Base-Base interactions energy: -578.093 where: short stacking energy: -230.643 Base-Backbone interact. energy: -0.180 local terms energy: -243.515780 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1105.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.397828 (E_RNA) where: Base-Base interactions energy: -770.639 where: short stacking energy: -328.257 Base-Backbone interact. energy: -1.767 local terms energy: -336.991778 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -95.208 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1119.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.720674 (E_RNA) where: Base-Base interactions energy: -792.595 where: short stacking energy: -332.575 Base-Backbone interact. energy: -0.721 local terms energy: -328.404447 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1049.778660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.778660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.210401 (E_RNA) where: Base-Base interactions energy: -735.036 where: short stacking energy: -307.678 Base-Backbone interact. energy: -0.722 local terms energy: -314.451852 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -85.889 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1040.784670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.784670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.111961 (E_RNA) where: Base-Base interactions energy: -735.817 where: short stacking energy: -317.034 Base-Backbone interact. energy: -0.390 local terms energy: -304.904798 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -93.377 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -998.732009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.732009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.286831 (E_RNA) where: Base-Base interactions energy: -690.328 where: short stacking energy: -303.135 Base-Backbone interact. energy: -1.773 local terms energy: -311.185564 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1006.735390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.735390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.559104 (E_RNA) where: Base-Base interactions energy: -710.261 where: short stacking energy: -295.346 Base-Backbone interact. energy: -0.301 local terms energy: -301.996774 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -86.880 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -928.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.440444 (E_RNA) where: Base-Base interactions energy: -658.002 where: short stacking energy: -267.071 Base-Backbone interact. energy: -0.727 local terms energy: -273.711500 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -939.232348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.232348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.291032 (E_RNA) where: Base-Base interactions energy: -662.186 where: short stacking energy: -282.036 Base-Backbone interact. energy: 2.603 local terms energy: -291.708009 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -83.776 Dist. restrs. and SS energy: 12.059 (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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -838.294143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.294143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.763154 (E_RNA) where: Base-Base interactions energy: -599.755 where: short stacking energy: -252.541 Base-Backbone interact. energy: 3.252 local terms energy: -258.260311 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 16.469 (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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -836.458318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.458318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.351476 (E_RNA) where: Base-Base interactions energy: -602.330 where: short stacking energy: -256.367 Base-Backbone interact. energy: 2.904 local terms energy: -246.925488 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 9.893 (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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1149.003611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.247839 (E_RNA) where: Base-Base interactions energy: -807.578 where: short stacking energy: -348.568 Base-Backbone interact. energy: 1.110 local terms energy: -345.780249 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -77.198 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -95.896 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1095.110984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.110984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.703234 (E_RNA) where: Base-Base interactions energy: -767.736 where: short stacking energy: -322.238 Base-Backbone interact. energy: -1.103 local terms energy: -327.864515 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -97.531 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1060.273625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.273625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.787950 (E_RNA) where: Base-Base interactions energy: -736.724 where: short stacking energy: -326.348 Base-Backbone interact. energy: 1.637 local terms energy: -325.701518 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -83.697 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1017.307210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.307210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.015860 (E_RNA) where: Base-Base interactions energy: -720.454 where: short stacking energy: -299.099 Base-Backbone interact. energy: 1.632 local terms energy: -301.193973 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1014.393650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.393650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.943784 (E_RNA) where: Base-Base interactions energy: -706.266 where: short stacking energy: -299.758 Base-Backbone interact. energy: -0.816 local terms energy: -311.862177 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -93.800 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -946.379419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.379419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.088694 (E_RNA) where: Base-Base interactions energy: -661.205 where: short stacking energy: -282.990 Base-Backbone interact. energy: -1.085 local terms energy: -286.799028 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -86.884 Dist. restrs. and SS energy: 2.709 (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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -926.803625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.803625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.320834 (E_RNA) where: Base-Base interactions energy: -656.378 where: short stacking energy: -268.328 Base-Backbone interact. energy: -0.371 local terms energy: -278.571964 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -949.333491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.333491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.479353 (E_RNA) where: Base-Base interactions energy: -684.735 where: short stacking energy: -284.311 Base-Backbone interact. energy: -0.149 local terms energy: -266.595876 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -78.500 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -866.731844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.731844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.740795 (E_RNA) where: Base-Base interactions energy: -611.661 where: short stacking energy: -255.690 Base-Backbone interact. energy: 0.394 local terms energy: -264.473397 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -842.207517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.207517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.535873 (E_RNA) where: Base-Base interactions energy: -587.171 where: short stacking energy: -232.302 Base-Backbone interact. energy: 0.943 local terms energy: -268.308308 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1139.122723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.122723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.788739 (E_RNA) where: Base-Base interactions energy: -791.560 where: short stacking energy: -336.377 Base-Backbone interact. energy: 0.361 local terms energy: -350.589416 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -95.143 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. 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: -1086.992881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.992881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.533013 (E_RNA) where: Base-Base interactions energy: -758.782 where: short stacking energy: -321.990 Base-Backbone interact. energy: 0.889 local terms energy: -331.639525 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1064.515028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.515028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.952895 (E_RNA) where: Base-Base interactions energy: -750.282 where: short stacking energy: -310.414 Base-Backbone interact. energy: -1.050 local terms energy: -315.621017 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -90.502 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1074.846432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.846432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.685220 (E_RNA) where: Base-Base interactions energy: -753.612 where: short stacking energy: -323.643 Base-Backbone interact. energy: -1.096 local terms energy: -324.977361 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -71.367 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -99.039 Dist. restrs. and SS energy: 4.839 (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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1005.077536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.077536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.118791 (E_RNA) where: Base-Base interactions energy: -711.112 where: short stacking energy: -307.260 Base-Backbone interact. energy: -1.399 local terms energy: -293.607828 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -78.653 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -974.554650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.554650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.858689 (E_RNA) where: Base-Base interactions energy: -670.219 where: short stacking energy: -279.215 Base-Backbone interact. energy: 2.017 local terms energy: -312.657259 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -81.916 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -927.176521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.176521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.025583 (E_RNA) where: Base-Base interactions energy: -660.862 where: short stacking energy: -289.370 Base-Backbone interact. energy: 0.704 local terms energy: -273.867712 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: 6.849 (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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -903.625481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.625481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.247384 (E_RNA) where: Base-Base interactions energy: -629.398 where: short stacking energy: -267.201 Base-Backbone interact. energy: 0.718 local terms energy: -276.567377 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -943.810763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.810763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.223762 (E_RNA) where: Base-Base interactions energy: -678.903 where: short stacking energy: -281.119 Base-Backbone interact. energy: -0.924 local terms energy: -270.396893 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -843.877009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.877009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.827566 (E_RNA) where: Base-Base interactions energy: -600.506 where: short stacking energy: -245.625 Base-Backbone interact. energy: -0.100 local terms energy: -250.221468 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1151.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.056916 (E_RNA) where: Base-Base interactions energy: -803.003 where: short stacking energy: -333.443 Base-Backbone interact. energy: -1.013 local terms energy: -349.041105 where: bonds (distance) C4'-P energy: -65.827 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -53.356 tors. eta vs tors. theta energy: -98.652 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1109.693630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.693630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.377310 (E_RNA) where: Base-Base interactions energy: -776.359 where: short stacking energy: -331.802 Base-Backbone interact. energy: 1.215 local terms energy: -337.232955 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -72.180 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -96.153 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1079.716751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.716751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.288430 (E_RNA) where: Base-Base interactions energy: -743.581 where: short stacking energy: -322.071 Base-Backbone interact. energy: -2.531 local terms energy: -336.177040 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -52.449 tors. eta vs tors. theta energy: -101.774 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1047.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.171349 (E_RNA) where: Base-Base interactions energy: -737.883 where: short stacking energy: -317.880 Base-Backbone interact. energy: -1.322 local terms energy: -308.966196 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -81.528 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1015.892222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.892222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.831171 (E_RNA) where: Base-Base interactions energy: -719.242 where: short stacking energy: -299.085 Base-Backbone interact. energy: -1.534 local terms energy: -299.055924 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -82.888 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -981.779723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.779723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.409327 (E_RNA) where: Base-Base interactions energy: -669.307 where: short stacking energy: -277.783 Base-Backbone interact. energy: 0.711 local terms energy: -317.812535 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -69.481 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -83.090 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -912.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.677024 (E_RNA) where: Base-Base interactions energy: -660.807 where: short stacking energy: -278.969 Base-Backbone interact. energy: 0.571 local terms energy: -260.441201 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -80.690 Dist. restrs. and SS energy: 7.789 (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: 370 Temperature: 1.250000 Total energy: -870.568902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.568902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.948158 (E_RNA) where: Base-Base interactions energy: -608.728 where: short stacking energy: -242.667 Base-Backbone interact. energy: 2.945 local terms energy: -270.165287 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -71.895 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -907.728791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.728791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.142833 (E_RNA) where: Base-Base interactions energy: -649.968 where: short stacking energy: -267.107 Base-Backbone interact. energy: 1.885 local terms energy: -264.059792 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -841.732049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.732049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.861409 (E_RNA) where: Base-Base interactions energy: -603.647 where: short stacking energy: -253.426 Base-Backbone interact. energy: -0.956 local terms energy: -244.257913 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -69.040 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1133.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.470936 (E_RNA) where: Base-Base interactions energy: -796.086 where: short stacking energy: -349.340 Base-Backbone interact. energy: -0.253 local terms energy: -338.131256 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -101.226 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1098.176055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.176055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.216548 (E_RNA) where: Base-Base interactions energy: -766.729 where: short stacking energy: -323.402 Base-Backbone interact. energy: -0.178 local terms energy: -334.309667 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -72.889 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -96.535 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1067.764090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.764090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.424159 (E_RNA) where: Base-Base interactions energy: -753.033 where: short stacking energy: -319.100 Base-Backbone interact. energy: 1.998 local terms energy: -320.388682 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1035.399611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.399611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.406799 (E_RNA) where: Base-Base interactions energy: -725.747 where: short stacking energy: -309.289 Base-Backbone interact. energy: -0.802 local terms energy: -312.857504 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -88.145 Dist. restrs. and SS energy: 4.007 (S_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: 371 Temperature: 1.100000 Total energy: -1020.335081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.335081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.406228 (E_RNA) where: Base-Base interactions energy: -712.133 where: short stacking energy: -295.900 Base-Backbone interact. energy: -1.194 local terms energy: -308.078944 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -980.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.669620 (E_RNA) where: Base-Base interactions energy: -698.150 where: short stacking energy: -293.080 Base-Backbone interact. energy: 4.760 local terms energy: -291.279763 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 4.253 (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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -932.464217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.464217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.127933 (E_RNA) where: Base-Base interactions energy: -650.502 where: short stacking energy: -270.918 Base-Backbone interact. energy: -1.269 local terms energy: -286.356697 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -78.628 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -931.227914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.227914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.558947 (E_RNA) where: Base-Base interactions energy: -650.438 where: short stacking energy: -259.724 Base-Backbone interact. energy: -3.521 local terms energy: -282.600134 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -84.593 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -885.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.080271 (E_RNA) where: Base-Base interactions energy: -622.477 where: short stacking energy: -257.333 Base-Backbone interact. energy: -0.142 local terms energy: -269.461231 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -853.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.046234 (E_RNA) where: Base-Base interactions energy: -600.210 where: short stacking energy: -251.569 Base-Backbone interact. energy: -1.774 local terms energy: -259.062060 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: 7.673 (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: 372 Temperature: 0.900000 Total energy: -1135.811978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.811978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.531937 (E_RNA) where: Base-Base interactions energy: -796.823 where: short stacking energy: -346.772 Base-Backbone interact. energy: -1.972 local terms energy: -339.737164 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -101.620 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1127.305141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.305141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.791777 (E_RNA) where: Base-Base interactions energy: -778.410 where: short stacking energy: -346.095 Base-Backbone interact. energy: -1.430 local terms energy: -349.951662 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1059.928758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.928758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.731082 (E_RNA) where: Base-Base interactions energy: -743.342 where: short stacking energy: -314.814 Base-Backbone interact. energy: -0.301 local terms energy: -319.087974 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1039.975069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.975069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.572064 (E_RNA) where: Base-Base interactions energy: -717.636 where: short stacking energy: -295.944 Base-Backbone interact. energy: -0.595 local terms energy: -325.341052 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -87.283 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1021.571311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.293229 (E_RNA) where: Base-Base interactions energy: -704.818 where: short stacking energy: -301.121 Base-Backbone interact. energy: -1.305 local terms energy: -318.170384 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1002.467319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.467319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.150028 (E_RNA) where: Base-Base interactions energy: -699.088 where: short stacking energy: -294.774 Base-Backbone interact. energy: -0.130 local terms energy: -304.931950 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -87.743 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -934.031812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.031812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.901432 (E_RNA) where: Base-Base interactions energy: -663.210 where: short stacking energy: -263.739 Base-Backbone interact. energy: -0.655 local terms energy: -277.036445 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -61.202 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 6.870 (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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -979.487945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.487945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.529125 (E_RNA) where: Base-Base interactions energy: -682.238 where: short stacking energy: -285.162 Base-Backbone interact. energy: -1.382 local terms energy: -300.910008 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -64.554 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -90.555 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -868.903369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.903369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.030478 (E_RNA) where: Base-Base interactions energy: -612.605 where: short stacking energy: -242.925 Base-Backbone interact. energy: 2.088 local terms energy: -265.513190 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -844.935646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.935646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.338190 (E_RNA) where: Base-Base interactions energy: -582.518 where: short stacking energy: -251.934 Base-Backbone interact. energy: 0.164 local terms energy: -271.984306 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 9.403 (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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1149.553018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.553018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.801007 (E_RNA) where: Base-Base interactions energy: -802.572 where: short stacking energy: -355.865 Base-Backbone interact. energy: -0.261 local terms energy: -349.967146 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -75.034 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -104.171 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1128.932198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.932198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.182630 (E_RNA) where: Base-Base interactions energy: -794.586 where: short stacking energy: -340.496 Base-Backbone interact. energy: -3.602 local terms energy: -332.994633 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -102.991 Dist. restrs. and SS energy: 2.250 (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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1078.461890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.461890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.852469 (E_RNA) where: Base-Base interactions energy: -758.029 where: short stacking energy: -330.563 Base-Backbone interact. energy: -1.314 local terms energy: -322.509677 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1024.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.956062 (E_RNA) where: Base-Base interactions energy: -727.076 where: short stacking energy: -304.309 Base-Backbone interact. energy: -1.218 local terms energy: -299.661811 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -90.929 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -994.581551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.581551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.335951 (E_RNA) where: Base-Base interactions energy: -704.940 where: short stacking energy: -308.771 Base-Backbone interact. energy: 1.571 local terms energy: -292.966938 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -88.561 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -948.593574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.147865 (E_RNA) where: Base-Base interactions energy: -651.285 where: short stacking energy: -285.896 Base-Backbone interact. energy: -0.598 local terms energy: -303.264809 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -86.274 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -940.879546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.879546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.876191 (E_RNA) where: Base-Base interactions energy: -662.578 where: short stacking energy: -280.003 Base-Backbone interact. energy: -2.554 local terms energy: -284.743511 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -915.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.517525 (E_RNA) where: Base-Base interactions energy: -651.907 where: short stacking energy: -257.920 Base-Backbone interact. energy: -1.124 local terms energy: -268.486356 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: 6.406 (S_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: -907.540379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.540379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.791305 (E_RNA) where: Base-Base interactions energy: -644.837 where: short stacking energy: -254.822 Base-Backbone interact. energy: -1.450 local terms energy: -269.504890 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -79.316 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -843.085217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.085217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.065688 (E_RNA) where: Base-Base interactions energy: -617.486 where: short stacking energy: -248.220 Base-Backbone interact. energy: 4.049 local terms energy: -234.628830 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 4.980 (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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1141.361818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.361818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.213374 (E_RNA) where: Base-Base interactions energy: -808.174 where: short stacking energy: -338.475 Base-Backbone interact. energy: -0.693 local terms energy: -335.346257 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -57.093 tors. eta vs tors. theta energy: -97.824 Dist. restrs. and SS energy: 2.852 (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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1121.746440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.746440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.227739 (E_RNA) where: Base-Base interactions energy: -780.711 where: short stacking energy: -328.507 Base-Backbone interact. energy: -0.330 local terms energy: -341.186662 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -98.690 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1055.424821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.424821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.882193 (E_RNA) where: Base-Base interactions energy: -737.258 where: short stacking energy: -314.095 Base-Backbone interact. energy: -1.548 local terms energy: -319.075694 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -94.651 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1034.839473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.839473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.595441 (E_RNA) where: Base-Base interactions energy: -714.040 where: short stacking energy: -291.651 Base-Backbone interact. energy: 1.240 local terms energy: -324.795912 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -94.053 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -995.397180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.397180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.157095 (E_RNA) where: Base-Base interactions energy: -700.388 where: short stacking energy: -290.092 Base-Backbone interact. energy: -1.396 local terms energy: -295.373509 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -953.562965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.562965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.575073 (E_RNA) where: Base-Base interactions energy: -682.030 where: short stacking energy: -311.767 Base-Backbone interact. energy: 2.824 local terms energy: -283.368595 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -87.747 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -921.564237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.317383 (E_RNA) where: Base-Base interactions energy: -637.295 where: short stacking energy: -280.694 Base-Backbone interact. energy: -0.580 local terms energy: -289.442492 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: 5.753 (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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -912.095956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.095956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.018358 (E_RNA) where: Base-Base interactions energy: -654.821 where: short stacking energy: -275.199 Base-Backbone interact. energy: -3.243 local terms energy: -263.954222 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: 9.922 (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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -901.235800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.235800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.871126 (E_RNA) where: Base-Base interactions energy: -641.016 where: short stacking energy: -256.124 Base-Backbone interact. energy: -0.791 local terms energy: -261.063769 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -847.830837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.830837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.662901 (E_RNA) where: Base-Base interactions energy: -596.030 where: short stacking energy: -246.465 Base-Backbone interact. energy: -0.959 local terms energy: -261.673917 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1119.849034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.849034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.193353 (E_RNA) where: Base-Base interactions energy: -771.360 where: short stacking energy: -320.611 Base-Backbone interact. energy: -0.733 local terms energy: -350.100321 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -74.361 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -101.487 Dist. restrs. and SS energy: 2.344 (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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1114.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.106149 (E_RNA) where: Base-Base interactions energy: -776.048 where: short stacking energy: -338.154 Base-Backbone interact. energy: -1.501 local terms energy: -337.557420 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -104.795 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1056.569600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.569600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.471897 (E_RNA) where: Base-Base interactions energy: -733.978 where: short stacking energy: -307.524 Base-Backbone interact. energy: -0.267 local terms energy: -325.226902 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -92.069 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1032.010505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.010505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.405238 (E_RNA) where: Base-Base interactions energy: -721.543 where: short stacking energy: -299.531 Base-Backbone interact. energy: -0.576 local terms energy: -312.286444 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -90.169 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1006.975098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.975098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.351512 (E_RNA) where: Base-Base interactions energy: -714.144 where: short stacking energy: -297.337 Base-Backbone interact. energy: -0.376 local terms energy: -293.831184 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -85.048 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -932.158565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.158565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.769216 (E_RNA) where: Base-Base interactions energy: -654.966 where: short stacking energy: -283.711 Base-Backbone interact. energy: -0.286 local terms energy: -283.517181 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -82.587 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -910.469256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.469256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.919863 (E_RNA) where: Base-Base interactions energy: -630.676 where: short stacking energy: -266.838 Base-Backbone interact. energy: 0.827 local terms energy: -285.070696 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: 4.451 (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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -962.357380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.357380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.248290 (E_RNA) where: Base-Base interactions energy: -675.718 where: short stacking energy: -283.196 Base-Backbone interact. energy: -0.286 local terms energy: -287.244192 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -910.235056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.235056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.802375 (E_RNA) where: Base-Base interactions energy: -651.673 where: short stacking energy: -258.442 Base-Backbone interact. energy: 0.522 local terms energy: -261.651427 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -83.535 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -865.000832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.000832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.269809 (E_RNA) where: Base-Base interactions energy: -616.858 where: short stacking energy: -253.299 Base-Backbone interact. energy: -0.276 local terms energy: -261.136292 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 13.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1123.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.268742 (E_RNA) where: Base-Base interactions energy: -791.627 where: short stacking energy: -326.209 Base-Backbone interact. energy: 0.580 local terms energy: -334.221726 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -95.945 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1127.117443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.117443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.155551 (E_RNA) where: Base-Base interactions energy: -788.533 where: short stacking energy: -345.225 Base-Backbone interact. energy: -1.290 local terms energy: -338.332452 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -97.267 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1064.606331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.606331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.255997 (E_RNA) where: Base-Base interactions energy: -753.181 where: short stacking energy: -303.171 Base-Backbone interact. energy: -1.170 local terms energy: -312.905031 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1040.695593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.918380 (E_RNA) where: Base-Base interactions energy: -732.967 where: short stacking energy: -304.873 Base-Backbone interact. energy: -0.411 local terms energy: -310.540609 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -91.045 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -989.642455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.642455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.587092 (E_RNA) where: Base-Base interactions energy: -684.683 where: short stacking energy: -289.593 Base-Backbone interact. energy: 0.225 local terms energy: -307.129224 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -87.444 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -955.156777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.156777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.387188 (E_RNA) where: Base-Base interactions energy: -664.074 where: short stacking energy: -281.882 Base-Backbone interact. energy: 0.983 local terms energy: -300.296354 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -958.500348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.500348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.188743 (E_RNA) where: Base-Base interactions energy: -686.187 where: short stacking energy: -277.592 Base-Backbone interact. energy: -1.058 local terms energy: -273.943991 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -81.035 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -925.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.869217 (E_RNA) where: Base-Base interactions energy: -655.636 where: short stacking energy: -286.108 Base-Backbone interact. energy: 1.293 local terms energy: -280.527115 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -910.537676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.537676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.423378 (E_RNA) where: Base-Base interactions energy: -643.858 where: short stacking energy: -276.337 Base-Backbone interact. energy: 1.401 local terms energy: -276.965906 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -81.462 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -836.914343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.914343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.940530 (E_RNA) where: Base-Base interactions energy: -577.320 where: short stacking energy: -248.735 Base-Backbone interact. energy: -1.496 local terms energy: -265.124143 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1135.241792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.241792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.544438 (E_RNA) where: Base-Base interactions energy: -803.063 where: short stacking energy: -326.355 Base-Backbone interact. energy: -0.965 local terms energy: -333.515892 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -96.029 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1131.823453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.823453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.366859 (E_RNA) where: Base-Base interactions energy: -777.772 where: short stacking energy: -341.035 Base-Backbone interact. energy: -2.241 local terms energy: -354.354714 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -98.289 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1074.431089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.431089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.264329 (E_RNA) where: Base-Base interactions energy: -744.630 where: short stacking energy: -300.626 Base-Backbone interact. energy: 0.452 local terms energy: -333.086377 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -83.604 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1061.757712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.757712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.346063 (E_RNA) where: Base-Base interactions energy: -741.336 where: short stacking energy: -316.524 Base-Backbone interact. energy: -0.692 local terms energy: -321.318174 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -95.788 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1017.281968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.281968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.239182 (E_RNA) where: Base-Base interactions energy: -723.837 where: short stacking energy: -313.968 Base-Backbone interact. energy: -0.755 local terms energy: -293.647146 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -87.544 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -989.984421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.984421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.881372 (E_RNA) where: Base-Base interactions energy: -692.595 where: short stacking energy: -288.770 Base-Backbone interact. energy: -0.807 local terms energy: -299.479848 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -82.512 Dist. restrs. and SS energy: 2.897 (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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -933.704653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.704653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.950842 (E_RNA) where: Base-Base interactions energy: -660.069 where: short stacking energy: -282.319 Base-Backbone interact. energy: -0.488 local terms energy: -281.393479 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -904.871235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.871235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.035410 (E_RNA) where: Base-Base interactions energy: -634.121 where: short stacking energy: -247.130 Base-Backbone interact. energy: 2.252 local terms energy: -278.166362 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -73.178 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -850.134593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.134593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.002784 (E_RNA) where: Base-Base interactions energy: -584.986 where: short stacking energy: -245.621 Base-Backbone interact. energy: -2.142 local terms energy: -272.874359 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 9.868 (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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -825.516563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.516563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.815172 (E_RNA) where: Base-Base interactions energy: -581.544 where: short stacking energy: -228.431 Base-Backbone interact. energy: -0.542 local terms energy: -252.728641 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 9.299 (S_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: -1162.850191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.850191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.149164 (E_RNA) where: Base-Base interactions energy: -827.747 where: short stacking energy: -346.905 Base-Backbone interact. energy: -1.272 local terms energy: -337.130517 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -101.862 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1118.625388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.625388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.061974 (E_RNA) where: Base-Base interactions energy: -773.467 where: short stacking energy: -340.193 Base-Backbone interact. energy: 2.254 local terms energy: -349.848665 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -101.654 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1068.315486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.315486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.986959 (E_RNA) where: Base-Base interactions energy: -750.811 where: short stacking energy: -313.307 Base-Backbone interact. energy: -1.477 local terms energy: -318.699389 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1046.665149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.665149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.941380 (E_RNA) where: Base-Base interactions energy: -747.254 where: short stacking energy: -309.302 Base-Backbone interact. energy: -1.420 local terms energy: -300.267165 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -96.271 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1011.052537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.052537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.930717 (E_RNA) where: Base-Base interactions energy: -712.055 where: short stacking energy: -297.538 Base-Backbone interact. energy: -0.455 local terms energy: -300.420577 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -88.455 Dist. restrs. and SS energy: 1.878 (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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -994.947777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.947777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.877172 (E_RNA) where: Base-Base interactions energy: -693.603 where: short stacking energy: -307.740 Base-Backbone interact. energy: -2.020 local terms energy: -304.253310 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -918.623241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.623241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.696236 (E_RNA) where: Base-Base interactions energy: -652.350 where: short stacking energy: -272.327 Base-Backbone interact. energy: 1.911 local terms energy: -273.256883 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -911.339365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.339365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.037484 (E_RNA) where: Base-Base interactions energy: -626.022 where: short stacking energy: -261.808 Base-Backbone interact. energy: -1.478 local terms energy: -288.537989 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -878.486446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.486446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.206681 (E_RNA) where: Base-Base interactions energy: -634.523 where: short stacking energy: -262.192 Base-Backbone interact. energy: -1.244 local terms energy: -249.439019 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -809.496385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.496385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.882626 (E_RNA) where: Base-Base interactions energy: -556.203 where: short stacking energy: -232.055 Base-Backbone interact. energy: 0.391 local terms energy: -268.070986 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -65.743 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1142.790704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.790704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.541390 (E_RNA) where: Base-Base interactions energy: -795.164 where: short stacking energy: -330.097 Base-Backbone interact. energy: -0.648 local terms energy: -349.729485 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -66.019 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -95.468 Dist. restrs. and SS energy: 2.751 (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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1082.791296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.791296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.285026 (E_RNA) where: Base-Base interactions energy: -751.971 where: short stacking energy: -315.920 Base-Backbone interact. energy: -0.554 local terms energy: -332.759762 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -96.921 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1095.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.866358 (E_RNA) where: Base-Base interactions energy: -776.326 where: short stacking energy: -334.702 Base-Backbone interact. energy: -0.579 local terms energy: -320.961927 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -98.810 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1042.300709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.300709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.740508 (E_RNA) where: Base-Base interactions energy: -723.297 where: short stacking energy: -303.579 Base-Backbone interact. energy: 0.323 local terms energy: -321.767085 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -91.051 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1044.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.888400 (E_RNA) where: Base-Base interactions energy: -739.237 where: short stacking energy: -309.954 Base-Backbone interact. energy: 1.597 local terms energy: -311.247707 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -97.305 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1011.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.910664 (E_RNA) where: Base-Base interactions energy: -726.029 where: short stacking energy: -313.150 Base-Backbone interact. energy: 2.030 local terms energy: -290.911425 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -90.324 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -890.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.221513 (E_RNA) where: Base-Base interactions energy: -598.176 where: short stacking energy: -266.169 Base-Backbone interact. energy: -0.028 local terms energy: -302.018044 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -928.031951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.031951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.873000 (E_RNA) where: Base-Base interactions energy: -645.734 where: short stacking energy: -273.926 Base-Backbone interact. energy: -2.427 local terms energy: -284.711453 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -849.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.495697 (E_RNA) where: Base-Base interactions energy: -615.463 where: short stacking energy: -257.814 Base-Backbone interact. energy: 0.805 local terms energy: -245.837892 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -74.681 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -824.827224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.827224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.178121 (E_RNA) where: Base-Base interactions energy: -583.409 where: short stacking energy: -242.903 Base-Backbone interact. energy: -1.800 local terms energy: -248.969293 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1132.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.350330 (E_RNA) where: Base-Base interactions energy: -792.539 where: short stacking energy: -332.866 Base-Backbone interact. energy: -0.346 local terms energy: -341.465221 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -95.916 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1081.560164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.560164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.215085 (E_RNA) where: Base-Base interactions energy: -762.310 where: short stacking energy: -313.844 Base-Backbone interact. energy: -0.438 local terms energy: -321.467787 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -87.263 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1084.828326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.828326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.064040 (E_RNA) where: Base-Base interactions energy: -760.483 where: short stacking energy: -320.357 Base-Backbone interact. energy: -0.294 local terms energy: -325.287712 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -95.162 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1069.490934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.490934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.520157 (E_RNA) where: Base-Base interactions energy: -751.035 where: short stacking energy: -315.250 Base-Backbone interact. energy: -1.267 local terms energy: -318.219097 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -92.849 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1027.301096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.301096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.091097 (E_RNA) where: Base-Base interactions energy: -712.850 where: short stacking energy: -298.412 Base-Backbone interact. energy: -0.741 local terms energy: -316.500419 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -68.541 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. 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: -983.298440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.298440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.708462 (E_RNA) where: Base-Base interactions energy: -682.698 where: short stacking energy: -294.411 Base-Backbone interact. energy: 0.778 local terms energy: -302.788892 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -85.698 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -948.168058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.168058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.257955 (E_RNA) where: Base-Base interactions energy: -669.050 where: short stacking energy: -280.886 Base-Backbone interact. energy: 0.657 local terms energy: -285.865267 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -84.004 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -893.607894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.607894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.540721 (E_RNA) where: Base-Base interactions energy: -619.008 where: short stacking energy: -255.729 Base-Backbone interact. energy: -1.673 local terms energy: -281.859315 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -72.436 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -865.074259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.074259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.138834 (E_RNA) where: Base-Base interactions energy: -611.525 where: short stacking energy: -253.446 Base-Backbone interact. energy: -0.814 local terms energy: -265.799833 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: 13.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -826.981800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.981800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.714867 (E_RNA) where: Base-Base interactions energy: -562.472 where: short stacking energy: -247.745 Base-Backbone interact. energy: 1.235 local terms energy: -276.478198 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 10.733 (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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1127.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.087578 (E_RNA) where: Base-Base interactions energy: -783.409 where: short stacking energy: -329.472 Base-Backbone interact. energy: -1.519 local terms energy: -344.160055 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 1.958 (S_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: 381 Temperature: 0.950000 Total energy: -1087.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.022889 (E_RNA) where: Base-Base interactions energy: -751.207 where: short stacking energy: -305.457 Base-Backbone interact. energy: 0.431 local terms energy: -340.246095 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -96.906 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1074.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.762145 (E_RNA) where: Base-Base interactions energy: -753.292 where: short stacking energy: -309.960 Base-Backbone interact. energy: -1.524 local terms energy: -321.946030 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -93.599 Dist. restrs. and SS energy: 2.545 (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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1040.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.477465 (E_RNA) where: Base-Base interactions energy: -733.809 where: short stacking energy: -325.951 Base-Backbone interact. energy: -0.708 local terms energy: -308.960453 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. 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: -1035.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.632873 (E_RNA) where: Base-Base interactions energy: -719.623 where: short stacking energy: -296.558 Base-Backbone interact. energy: -0.390 local terms energy: -317.619739 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -88.623 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -946.242347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.242347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.278707 (E_RNA) where: Base-Base interactions energy: -664.532 where: short stacking energy: -269.286 Base-Backbone interact. energy: -1.232 local terms energy: -284.515420 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -956.542762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.542762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.396529 (E_RNA) where: Base-Base interactions energy: -672.115 where: short stacking energy: -292.727 Base-Backbone interact. energy: -1.202 local terms energy: -285.079923 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -86.531 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -922.734033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.734033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.627276 (E_RNA) where: Base-Base interactions energy: -659.360 where: short stacking energy: -289.898 Base-Backbone interact. energy: 1.094 local terms energy: -277.361549 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -80.055 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -834.788976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.788976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.588142 (E_RNA) where: Base-Base interactions energy: -585.786 where: short stacking energy: -249.451 Base-Backbone interact. energy: -1.046 local terms energy: -253.756920 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -72.902 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -832.030867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.286323 (E_RNA) where: Base-Base interactions energy: -581.649 where: short stacking energy: -233.131 Base-Backbone interact. energy: 1.469 local terms energy: -260.105795 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1120.313642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.313642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.120916 (E_RNA) where: Base-Base interactions energy: -783.750 where: short stacking energy: -343.534 Base-Backbone interact. energy: 1.352 local terms energy: -341.723609 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -104.206 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1093.234613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.234613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.632403 (E_RNA) where: Base-Base interactions energy: -765.356 where: short stacking energy: -333.077 Base-Backbone interact. energy: 0.775 local terms energy: -332.051271 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -94.285 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1055.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.110403 (E_RNA) where: Base-Base interactions energy: -740.086 where: short stacking energy: -298.699 Base-Backbone interact. energy: -0.281 local terms energy: -319.743433 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1047.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.118363 (E_RNA) where: Base-Base interactions energy: -735.121 where: short stacking energy: -307.595 Base-Backbone interact. energy: -0.905 local terms energy: -312.092355 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -94.225 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1059.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.352792 (E_RNA) where: Base-Base interactions energy: -749.884 where: short stacking energy: -305.984 Base-Backbone interact. energy: -1.670 local terms energy: -308.798213 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -97.064 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -997.039497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.088429 (E_RNA) where: Base-Base interactions energy: -712.288 where: short stacking energy: -286.707 Base-Backbone interact. energy: 0.391 local terms energy: -289.191959 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -89.145 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -989.115292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.115292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.606912 (E_RNA) where: Base-Base interactions energy: -701.688 where: short stacking energy: -293.509 Base-Backbone interact. energy: -1.296 local terms energy: -288.622381 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: 2.492 (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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -927.587744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.587744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.412527 (E_RNA) where: Base-Base interactions energy: -653.652 where: short stacking energy: -282.701 Base-Backbone interact. energy: -1.020 local terms energy: -287.741154 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -89.495 Dist. restrs. and SS energy: 14.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -852.410389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.410389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.182658 (E_RNA) where: Base-Base interactions energy: -601.722 where: short stacking energy: -262.742 Base-Backbone interact. energy: -0.526 local terms energy: -256.933921 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -72.522 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -832.957831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.957831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.346215 (E_RNA) where: Base-Base interactions energy: -602.564 where: short stacking energy: -237.054 Base-Backbone interact. energy: 0.540 local terms energy: -234.322512 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1125.594076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.594076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.150476 (E_RNA) where: Base-Base interactions energy: -780.346 where: short stacking energy: -333.397 Base-Backbone interact. energy: -1.212 local terms energy: -346.592833 where: bonds (distance) C4'-P energy: -64.209 bonds (distance) P-C4' energy: -65.738 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -93.054 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1100.344241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.344241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.184958 (E_RNA) where: Base-Base interactions energy: -758.750 where: short stacking energy: -326.704 Base-Backbone interact. energy: 1.022 local terms energy: -346.456805 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -96.800 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1085.216079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.216079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.375518 (E_RNA) where: Base-Base interactions energy: -776.158 where: short stacking energy: -337.903 Base-Backbone interact. energy: -1.414 local terms energy: -311.803554 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: 4.159 (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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1064.459985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.459985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.350090 (E_RNA) where: Base-Base interactions energy: -739.268 where: short stacking energy: -328.259 Base-Backbone interact. energy: 0.300 local terms energy: -327.381973 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -96.858 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1022.098179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.098179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.291423 (E_RNA) where: Base-Base interactions energy: -719.966 where: short stacking energy: -299.288 Base-Backbone interact. energy: -0.486 local terms energy: -302.838717 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -100.295 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -996.138572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.138572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.080404 (E_RNA) where: Base-Base interactions energy: -684.959 where: short stacking energy: -295.783 Base-Backbone interact. energy: -0.724 local terms energy: -313.396752 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -93.127 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -942.079195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.079195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.643540 (E_RNA) where: Base-Base interactions energy: -662.602 where: short stacking energy: -285.756 Base-Backbone interact. energy: 1.675 local terms energy: -282.716498 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -88.590 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -889.077842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.351551 (E_RNA) where: Base-Base interactions energy: -620.318 where: short stacking energy: -278.881 Base-Backbone interact. energy: 0.348 local terms energy: -278.381427 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -844.589340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.589340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.446274 (E_RNA) where: Base-Base interactions energy: -605.566 where: short stacking energy: -255.765 Base-Backbone interact. energy: -1.382 local terms energy: -252.497811 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: 14.857 (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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -809.179570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.179570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.713500 (E_RNA) where: Base-Base interactions energy: -577.328 where: short stacking energy: -235.901 Base-Backbone interact. energy: -0.675 local terms energy: -246.711279 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 15.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1119.764794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.764794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.762286 (E_RNA) where: Base-Base interactions energy: -795.869 where: short stacking energy: -340.323 Base-Backbone interact. energy: -1.470 local terms energy: -325.423070 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -74.272 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -97.471 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1094.014285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.014285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.987170 (E_RNA) where: Base-Base interactions energy: -767.563 where: short stacking energy: -339.126 Base-Backbone interact. energy: -0.200 local terms energy: -329.224301 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -66.972 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -94.952 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1076.803253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.803253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.608046 (E_RNA) where: Base-Base interactions energy: -745.847 where: short stacking energy: -324.199 Base-Backbone interact. energy: -2.179 local terms energy: -329.581695 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -94.622 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1038.650604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.140995 (E_RNA) where: Base-Base interactions energy: -738.799 where: short stacking energy: -311.937 Base-Backbone interact. energy: -0.871 local terms energy: -300.471796 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -92.761 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1040.988174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.988174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.239083 (E_RNA) where: Base-Base interactions energy: -726.995 where: short stacking energy: -315.031 Base-Backbone interact. energy: -0.500 local terms energy: -314.744843 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -91.973 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -972.460522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.460522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.364804 (E_RNA) where: Base-Base interactions energy: -686.736 where: short stacking energy: -280.799 Base-Backbone interact. energy: 0.735 local terms energy: -288.364304 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -954.708958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.708958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.220737 (E_RNA) where: Base-Base interactions energy: -659.068 where: short stacking energy: -285.532 Base-Backbone interact. energy: -0.573 local terms energy: -296.579795 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -90.795 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -894.039486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.039486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.786018 (E_RNA) where: Base-Base interactions energy: -623.402 where: short stacking energy: -274.373 Base-Backbone interact. energy: -0.563 local terms energy: -282.820869 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -826.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.424120 (E_RNA) where: Base-Base interactions energy: -582.837 where: short stacking energy: -252.793 Base-Backbone interact. energy: -2.552 local terms energy: -254.035281 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 13.245 (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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -818.746323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.746323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.108749 (E_RNA) where: Base-Base interactions energy: -566.860 where: short stacking energy: -242.977 Base-Backbone interact. energy: -2.411 local terms energy: -258.838091 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 9.362 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1133.183396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.183396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.392823 (E_RNA) where: Base-Base interactions energy: -789.619 where: short stacking energy: -329.862 Base-Backbone interact. energy: -1.478 local terms energy: -346.295433 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -74.970 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -100.446 Dist. restrs. and SS energy: 4.209 (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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1094.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.628094 (E_RNA) where: Base-Base interactions energy: -764.539 where: short stacking energy: -332.841 Base-Backbone interact. energy: 0.029 local terms energy: -330.118169 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -99.365 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1083.426762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.426762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.985170 (E_RNA) where: Base-Base interactions energy: -761.835 where: short stacking energy: -321.902 Base-Backbone interact. energy: 0.125 local terms energy: -324.275981 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -100.581 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1064.654183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.654183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.293748 (E_RNA) where: Base-Base interactions energy: -746.561 where: short stacking energy: -314.100 Base-Backbone interact. energy: -0.360 local terms energy: -320.373143 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -94.886 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1046.942337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.942337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.880875 (E_RNA) where: Base-Base interactions energy: -735.934 where: short stacking energy: -316.529 Base-Backbone interact. energy: 3.107 local terms energy: -321.053354 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -67.205 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -93.613 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -971.042723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.042723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.001306 (E_RNA) where: Base-Base interactions energy: -697.917 where: short stacking energy: -292.629 Base-Backbone interact. energy: 1.255 local terms energy: -278.339485 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -88.426 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -959.798878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.798878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.644675 (E_RNA) where: Base-Base interactions energy: -663.038 where: short stacking energy: -294.715 Base-Backbone interact. energy: -2.073 local terms energy: -297.533671 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 2.846 (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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -904.006931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.006931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.783656 (E_RNA) where: Base-Base interactions energy: -628.172 where: short stacking energy: -276.909 Base-Backbone interact. energy: -0.591 local terms energy: -290.021528 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -88.877 Dist. restrs. and SS energy: 14.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -827.904315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.904315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.953453 (E_RNA) where: Base-Base interactions energy: -585.540 where: short stacking energy: -242.939 Base-Backbone interact. energy: -0.002 local terms energy: -253.411991 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 11.049 (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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -823.789907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.789907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.558930 (E_RNA) where: Base-Base interactions energy: -595.345 where: short stacking energy: -240.092 Base-Backbone interact. energy: 0.281 local terms energy: -233.494896 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1137.458745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.458745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.061901 (E_RNA) where: Base-Base interactions energy: -801.616 where: short stacking energy: -354.130 Base-Backbone interact. energy: -0.269 local terms energy: -340.177337 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -100.470 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1095.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.231004 (E_RNA) where: Base-Base interactions energy: -761.639 where: short stacking energy: -310.946 Base-Backbone interact. energy: -1.690 local terms energy: -332.901023 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1055.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.160724 (E_RNA) where: Base-Base interactions energy: -742.327 where: short stacking energy: -319.580 Base-Backbone interact. energy: -1.344 local terms energy: -313.489212 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1039.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.794093 (E_RNA) where: Base-Base interactions energy: -727.983 where: short stacking energy: -307.557 Base-Backbone interact. energy: 2.135 local terms energy: -313.946939 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -93.608 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1016.213428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.213428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.816115 (E_RNA) where: Base-Base interactions energy: -725.321 where: short stacking energy: -304.898 Base-Backbone interact. energy: 0.902 local terms energy: -294.396755 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -85.011 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -964.167745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.167745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.672067 (E_RNA) where: Base-Base interactions energy: -671.594 where: short stacking energy: -277.535 Base-Backbone interact. energy: -1.662 local terms energy: -295.416755 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -935.327494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.327494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.943102 (E_RNA) where: Base-Base interactions energy: -663.313 where: short stacking energy: -292.279 Base-Backbone interact. energy: -1.761 local terms energy: -276.868251 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -87.334 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -935.692985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.692985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.568004 (E_RNA) where: Base-Base interactions energy: -644.297 where: short stacking energy: -270.971 Base-Backbone interact. energy: -1.007 local terms energy: -293.264494 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -85.788 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -843.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.695637 (E_RNA) where: Base-Base interactions energy: -590.632 where: short stacking energy: -244.456 Base-Backbone interact. energy: -0.873 local terms energy: -260.191109 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -809.109850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.109850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.948588 (E_RNA) where: Base-Base interactions energy: -560.452 where: short stacking energy: -239.939 Base-Backbone interact. energy: -1.538 local terms energy: -254.958119 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -71.931 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1116.644008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.644008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.844778 (E_RNA) where: Base-Base interactions energy: -764.068 where: short stacking energy: -323.664 Base-Backbone interact. energy: -1.578 local terms energy: -354.199299 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -100.221 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1113.872212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.872212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.856240 (E_RNA) where: Base-Base interactions energy: -776.743 where: short stacking energy: -336.297 Base-Backbone interact. energy: -0.915 local terms energy: -339.198369 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -101.149 Dist. restrs. and SS energy: 2.984 (S_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: -1063.622592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.622592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.387122 (E_RNA) where: Base-Base interactions energy: -729.389 where: short stacking energy: -299.734 Base-Backbone interact. energy: -1.305 local terms energy: -333.693280 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -90.003 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1047.811964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.811964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.579401 (E_RNA) where: Base-Base interactions energy: -738.939 where: short stacking energy: -306.691 Base-Backbone interact. energy: -0.464 local terms energy: -311.176415 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1021.141000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.141000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.035248 (E_RNA) where: Base-Base interactions energy: -709.648 where: short stacking energy: -305.978 Base-Backbone interact. energy: -0.118 local terms energy: -315.269348 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -986.024546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.024546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.134229 (E_RNA) where: Base-Base interactions energy: -690.358 where: short stacking energy: -282.993 Base-Backbone interact. energy: -1.618 local terms energy: -301.157995 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -80.737 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -949.961315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.961315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.047290 (E_RNA) where: Base-Base interactions energy: -673.050 where: short stacking energy: -267.500 Base-Backbone interact. energy: -0.441 local terms energy: -281.556748 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -79.826 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -925.577141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.577141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.711425 (E_RNA) where: Base-Base interactions energy: -657.253 where: short stacking energy: -284.753 Base-Backbone interact. energy: -2.278 local terms energy: -274.180293 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -804.922841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.922841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.868279 (E_RNA) where: Base-Base interactions energy: -576.171 where: short stacking energy: -235.493 Base-Backbone interact. energy: 3.203 local terms energy: -243.900328 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 11.945 (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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -743.498504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.498504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.726857 (E_RNA) where: Base-Base interactions energy: -508.232 where: short stacking energy: -211.800 Base-Backbone interact. energy: 1.545 local terms energy: -257.039273 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -56.141 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1109.181603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.181603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.738569 (E_RNA) where: Base-Base interactions energy: -777.479 where: short stacking energy: -329.724 Base-Backbone interact. energy: -0.734 local terms energy: -334.525397 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1103.303744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.303744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.175783 (E_RNA) where: Base-Base interactions energy: -781.422 where: short stacking energy: -339.681 Base-Backbone interact. energy: -1.274 local terms energy: -323.480542 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -102.722 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1062.549746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.549746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.618971 (E_RNA) where: Base-Base interactions energy: -753.323 where: short stacking energy: -305.433 Base-Backbone interact. energy: 1.939 local terms energy: -314.234973 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -92.126 Dist. restrs. and SS energy: 3.069 (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: 388 Temperature: 1.050000 Total energy: -1042.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.668759 (E_RNA) where: Base-Base interactions energy: -743.324 where: short stacking energy: -313.679 Base-Backbone interact. energy: -0.355 local terms energy: -301.989393 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -93.124 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1053.741968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.741968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.774789 (E_RNA) where: Base-Base interactions energy: -737.549 where: short stacking energy: -318.148 Base-Backbone interact. energy: -2.212 local terms energy: -317.014163 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -965.143804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.415935 (E_RNA) where: Base-Base interactions energy: -678.456 where: short stacking energy: -287.690 Base-Backbone interact. energy: -0.842 local terms energy: -290.118621 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -967.331443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.331443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.008696 (E_RNA) where: Base-Base interactions energy: -682.969 where: short stacking energy: -279.370 Base-Backbone interact. energy: 1.238 local terms energy: -288.277613 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -927.016781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.016781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.251922 (E_RNA) where: Base-Base interactions energy: -670.336 where: short stacking energy: -274.849 Base-Backbone interact. energy: 0.879 local terms energy: -260.794076 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -805.315868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.315868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.401196 (E_RNA) where: Base-Base interactions energy: -556.053 where: short stacking energy: -238.636 Base-Backbone interact. energy: -1.655 local terms energy: -255.693383 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -788.326501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.326501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.727803 (E_RNA) where: Base-Base interactions energy: -556.571 where: short stacking energy: -233.960 Base-Backbone interact. energy: -0.883 local terms energy: -239.274189 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 8.401 (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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1114.869989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.869989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.555473 (E_RNA) where: Base-Base interactions energy: -769.981 where: short stacking energy: -328.032 Base-Backbone interact. energy: -2.208 local terms energy: -345.367153 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -98.078 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1107.254976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.254976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.857581 (E_RNA) where: Base-Base interactions energy: -775.787 where: short stacking energy: -325.805 Base-Backbone interact. energy: -1.121 local terms energy: -332.949647 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -99.613 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1055.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.424330 (E_RNA) where: Base-Base interactions energy: -727.995 where: short stacking energy: -323.066 Base-Backbone interact. energy: 0.770 local terms energy: -333.198871 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: 4.645 (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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1050.066867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.066867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.616116 (E_RNA) where: Base-Base interactions energy: -720.981 where: short stacking energy: -305.254 Base-Backbone interact. energy: -1.472 local terms energy: -329.163541 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -50.849 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: 1.549 (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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1009.742794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.742794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.858568 (E_RNA) where: Base-Base interactions energy: -702.027 where: short stacking energy: -299.139 Base-Backbone interact. energy: -0.600 local terms energy: -308.231539 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1002.569967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.569967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.004404 (E_RNA) where: Base-Base interactions energy: -679.457 where: short stacking energy: -306.120 Base-Backbone interact. energy: -2.203 local terms energy: -324.344379 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -92.699 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -929.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.054030 (E_RNA) where: Base-Base interactions energy: -652.748 where: short stacking energy: -275.448 Base-Backbone interact. energy: -1.431 local terms energy: -278.874939 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: 3.789 (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: 389 Temperature: 1.250000 Total energy: -911.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.239748 (E_RNA) where: Base-Base interactions energy: -646.005 where: short stacking energy: -269.163 Base-Backbone interact. energy: -1.454 local terms energy: -266.780716 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -804.661390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.661390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.672259 (E_RNA) where: Base-Base interactions energy: -572.079 where: short stacking energy: -245.290 Base-Backbone interact. energy: 3.678 local terms energy: -249.271092 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -817.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.476773 (E_RNA) where: Base-Base interactions energy: -567.585 where: short stacking energy: -236.435 Base-Backbone interact. energy: 1.968 local terms energy: -259.860109 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 7.899 (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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1126.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.402256 (E_RNA) where: Base-Base interactions energy: -797.561 where: short stacking energy: -328.342 Base-Backbone interact. energy: -2.441 local terms energy: -328.401032 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -94.246 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1104.523756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.523756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.041776 (E_RNA) where: Base-Base interactions energy: -764.965 where: short stacking energy: -339.201 Base-Backbone interact. energy: -0.897 local terms energy: -341.179690 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -68.852 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -102.254 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1058.014802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.014802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.168935 (E_RNA) where: Base-Base interactions energy: -737.717 where: short stacking energy: -314.053 Base-Backbone interact. energy: -0.795 local terms energy: -320.656945 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -98.705 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1029.485582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.485582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.249561 (E_RNA) where: Base-Base interactions energy: -699.330 where: short stacking energy: -298.907 Base-Backbone interact. energy: -0.979 local terms energy: -329.941180 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -89.367 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1021.140644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.140644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.900650 (E_RNA) where: Base-Base interactions energy: -721.061 where: short stacking energy: -299.802 Base-Backbone interact. energy: 1.391 local terms energy: -308.230478 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -87.135 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1017.649087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.649087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.694743 (E_RNA) where: Base-Base interactions energy: -724.342 where: short stacking energy: -307.134 Base-Backbone interact. energy: -1.595 local terms energy: -295.758454 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -90.005 Dist. restrs. and SS energy: 4.046 (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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -944.030405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.030405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.069862 (E_RNA) where: Base-Base interactions energy: -653.998 where: short stacking energy: -277.866 Base-Backbone interact. energy: -0.514 local terms energy: -291.557544 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -84.158 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -923.790904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.458372 (E_RNA) where: Base-Base interactions energy: -650.219 where: short stacking energy: -271.667 Base-Backbone interact. energy: -1.657 local terms energy: -277.583012 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -75.828 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -815.167500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.167500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.449082 (E_RNA) where: Base-Base interactions energy: -564.134 where: short stacking energy: -237.602 Base-Backbone interact. energy: -2.830 local terms energy: -256.486002 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 8.282 (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: 390 Temperature: 1.350000 Total energy: -791.874108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.874108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.968086 (E_RNA) where: Base-Base interactions energy: -545.574 where: short stacking energy: -229.504 Base-Backbone interact. energy: -2.705 local terms energy: -253.688778 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1133.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.218582 (E_RNA) where: Base-Base interactions energy: -800.167 where: short stacking energy: -332.607 Base-Backbone interact. energy: -0.719 local terms energy: -334.333211 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1095.911151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.911151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.205667 (E_RNA) where: Base-Base interactions energy: -777.519 where: short stacking energy: -346.767 Base-Backbone interact. energy: -1.138 local terms energy: -321.548949 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -91.233 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1069.968252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.968252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.756038 (E_RNA) where: Base-Base interactions energy: -745.333 where: short stacking energy: -325.200 Base-Backbone interact. energy: -1.148 local terms energy: -327.275119 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -86.498 Dist. restrs. and SS energy: 3.788 (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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1058.552872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.552872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.386165 (E_RNA) where: Base-Base interactions energy: -728.845 where: short stacking energy: -308.119 Base-Backbone interact. energy: 0.874 local terms energy: -331.415324 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -73.938 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -88.432 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1018.729656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.729656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.517999 (E_RNA) where: Base-Base interactions energy: -704.557 where: short stacking energy: -295.526 Base-Backbone interact. energy: -0.485 local terms energy: -314.475387 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1003.237428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.237428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.138419 (E_RNA) where: Base-Base interactions energy: -710.429 where: short stacking energy: -284.423 Base-Backbone interact. energy: -1.011 local terms energy: -297.698308 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -83.773 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -924.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.502647 (E_RNA) where: Base-Base interactions energy: -645.296 where: short stacking energy: -264.814 Base-Backbone interact. energy: -2.071 local terms energy: -281.135097 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -79.704 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -903.339471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.339471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.693610 (E_RNA) where: Base-Base interactions energy: -638.917 where: short stacking energy: -271.896 Base-Backbone interact. energy: 2.909 local terms energy: -273.685786 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -83.196 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -827.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.030099 (E_RNA) where: Base-Base interactions energy: -588.758 where: short stacking energy: -237.444 Base-Backbone interact. energy: 0.101 local terms energy: -245.373837 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -66.897 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -697.472238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.472238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.873002 (E_RNA) where: Base-Base interactions energy: -486.792 where: short stacking energy: -200.896 Base-Backbone interact. energy: 3.595 local terms energy: -229.676198 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -35.719 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1133.981944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.981944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.202274 (E_RNA) where: Base-Base interactions energy: -806.943 where: short stacking energy: -347.685 Base-Backbone interact. energy: -0.317 local terms energy: -328.942255 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1099.381014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.381014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.957336 (E_RNA) where: Base-Base interactions energy: -772.282 where: short stacking energy: -328.532 Base-Backbone interact. energy: -0.317 local terms energy: -327.358376 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1068.088994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.088994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.346279 (E_RNA) where: Base-Base interactions energy: -768.506 where: short stacking energy: -324.934 Base-Backbone interact. energy: 0.421 local terms energy: -302.260949 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -98.957 Dist. restrs. and SS energy: 2.257 (S_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: 392 Temperature: 1.050000 Total energy: -1041.080342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.080342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.997675 (E_RNA) where: Base-Base interactions energy: -732.925 where: short stacking energy: -305.815 Base-Backbone interact. energy: -0.477 local terms energy: -311.595529 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1038.210747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.210747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.147269 (E_RNA) where: Base-Base interactions energy: -732.541 where: short stacking energy: -300.993 Base-Backbone interact. energy: -0.592 local terms energy: -307.014665 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. 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: -1001.098198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.098198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.305512 (E_RNA) where: Base-Base interactions energy: -707.250 where: short stacking energy: -297.596 Base-Backbone interact. energy: 0.282 local terms energy: -297.338242 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: 3.207 (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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -934.516126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.516126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.723632 (E_RNA) where: Base-Base interactions energy: -650.251 where: short stacking energy: -275.640 Base-Backbone interact. energy: 1.065 local terms energy: -288.537150 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: 3.208 (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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -898.186366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.186366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.400860 (E_RNA) where: Base-Base interactions energy: -636.815 where: short stacking energy: -258.310 Base-Backbone interact. energy: 1.880 local terms energy: -267.466374 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -72.654 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -837.592943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.592943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.448681 (E_RNA) where: Base-Base interactions energy: -607.918 where: short stacking energy: -258.402 Base-Backbone interact. energy: 4.191 local terms energy: -241.721377 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -65.735 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -700.625866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.625866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.785751 (E_RNA) where: Base-Base interactions energy: -488.186 where: short stacking energy: -195.025 Base-Backbone interact. energy: 0.011 local terms energy: -231.610742 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 19.160 (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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1108.566078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.566078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.228852 (E_RNA) where: Base-Base interactions energy: -753.544 where: short stacking energy: -316.488 Base-Backbone interact. energy: -0.454 local terms energy: -356.231498 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -98.979 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1101.563081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.563081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.293876 (E_RNA) where: Base-Base interactions energy: -778.240 where: short stacking energy: -319.334 Base-Backbone interact. energy: -1.718 local terms energy: -322.335337 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -87.600 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1048.894211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.894211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.111687 (E_RNA) where: Base-Base interactions energy: -732.652 where: short stacking energy: -317.264 Base-Backbone interact. energy: -1.296 local terms energy: -316.163118 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -95.558 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1041.378611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.378611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.597988 (E_RNA) where: Base-Base interactions energy: -719.940 where: short stacking energy: -308.647 Base-Backbone interact. energy: -0.430 local terms energy: -322.227738 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -61.521 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -95.369 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1029.811453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.811453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.403946 (E_RNA) where: Base-Base interactions energy: -732.261 where: short stacking energy: -294.888 Base-Backbone interact. energy: -1.415 local terms energy: -297.728113 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -962.799055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.799055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.421523 (E_RNA) where: Base-Base interactions energy: -676.892 where: short stacking energy: -273.127 Base-Backbone interact. energy: -0.966 local terms energy: -288.564248 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -912.968083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.968083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.634018 (E_RNA) where: Base-Base interactions energy: -652.726 where: short stacking energy: -266.516 Base-Backbone interact. energy: 0.149 local terms energy: -264.057145 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: 3.666 (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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -928.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.409382 (E_RNA) where: Base-Base interactions energy: -644.106 where: short stacking energy: -270.357 Base-Backbone interact. energy: -0.475 local terms energy: -289.827542 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: 6.272 (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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -833.646881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.646881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.785523 (E_RNA) where: Base-Base interactions energy: -592.627 where: short stacking energy: -244.896 Base-Backbone interact. energy: 0.649 local terms energy: -250.807496 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -733.712594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.712594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.255414 (E_RNA) where: Base-Base interactions energy: -526.673 where: short stacking energy: -229.403 Base-Backbone interact. energy: 3.145 local terms energy: -223.727392 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1128.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.899457 (E_RNA) where: Base-Base interactions energy: -791.221 where: short stacking energy: -330.550 Base-Backbone interact. energy: -0.826 local terms energy: -338.851949 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -76.025 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -94.735 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1091.734847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.734847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.926475 (E_RNA) where: Base-Base interactions energy: -754.355 where: short stacking energy: -329.186 Base-Backbone interact. energy: -1.260 local terms energy: -338.311560 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -99.600 Dist. restrs. and SS energy: 2.192 (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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1082.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.410949 (E_RNA) where: Base-Base interactions energy: -760.903 where: short stacking energy: -323.834 Base-Backbone interact. energy: -0.634 local terms energy: -321.873912 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -95.696 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1041.772973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.772973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.726211 (E_RNA) where: Base-Base interactions energy: -717.000 where: short stacking energy: -309.891 Base-Backbone interact. energy: -0.099 local terms energy: -325.627012 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1027.711839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.711839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.129436 (E_RNA) where: Base-Base interactions energy: -706.622 where: short stacking energy: -291.848 Base-Backbone interact. energy: -0.408 local terms energy: -322.099656 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -88.325 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -968.609813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.609813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.632041 (E_RNA) where: Base-Base interactions energy: -672.578 where: short stacking energy: -285.175 Base-Backbone interact. energy: -0.327 local terms energy: -297.726294 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -897.910689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.910689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.626650 (E_RNA) where: Base-Base interactions energy: -632.928 where: short stacking energy: -260.951 Base-Backbone interact. energy: 0.034 local terms energy: -268.732128 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -886.719200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.355077 (E_RNA) where: Base-Base interactions energy: -623.098 where: short stacking energy: -262.874 Base-Backbone interact. energy: -1.248 local terms energy: -267.009090 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -872.990289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.990289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.169959 (E_RNA) where: Base-Base interactions energy: -598.125 where: short stacking energy: -244.511 Base-Backbone interact. energy: 1.945 local terms energy: -284.989417 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -79.488 Dist. restrs. and SS energy: 8.180 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -735.939206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.939206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.434241 (E_RNA) where: Base-Base interactions energy: -532.280 where: short stacking energy: -211.389 Base-Backbone interact. energy: -0.636 local terms energy: -223.518206 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 20.495 (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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1124.849789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.849789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.850154 (E_RNA) where: Base-Base interactions energy: -807.280 where: short stacking energy: -328.052 Base-Backbone interact. energy: -1.534 local terms energy: -319.035508 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1097.677402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.677402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.776022 (E_RNA) where: Base-Base interactions energy: -763.082 where: short stacking energy: -322.611 Base-Backbone interact. energy: -1.367 local terms energy: -336.327318 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -98.774 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1065.277883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.277883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.601940 (E_RNA) where: Base-Base interactions energy: -739.491 where: short stacking energy: -312.668 Base-Backbone interact. energy: 1.676 local terms energy: -328.787298 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -93.055 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1043.661308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.661308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.703378 (E_RNA) where: Base-Base interactions energy: -720.069 where: short stacking energy: -320.666 Base-Backbone interact. energy: -0.366 local terms energy: -330.268377 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -98.088 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1004.776691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.776691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.606143 (E_RNA) where: Base-Base interactions energy: -711.995 where: short stacking energy: -299.844 Base-Backbone interact. energy: 1.175 local terms energy: -294.786345 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -84.614 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -997.790858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.790858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.285590 (E_RNA) where: Base-Base interactions energy: -707.493 where: short stacking energy: -317.128 Base-Backbone interact. energy: 0.396 local terms energy: -293.188956 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -86.505 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -923.857410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.857410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.131620 (E_RNA) where: Base-Base interactions energy: -655.326 where: short stacking energy: -267.412 Base-Backbone interact. energy: 0.249 local terms energy: -272.055127 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -925.271213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.271213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.076417 (E_RNA) where: Base-Base interactions energy: -656.971 where: short stacking energy: -279.499 Base-Backbone interact. energy: -1.291 local terms energy: -272.815350 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -872.620287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.620287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.841900 (E_RNA) where: Base-Base interactions energy: -632.894 where: short stacking energy: -252.806 Base-Backbone interact. energy: -0.442 local terms energy: -244.505424 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -71.916 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -792.177828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.387129 (E_RNA) where: Base-Base interactions energy: -552.903 where: short stacking energy: -260.779 Base-Backbone interact. energy: 0.495 local terms energy: -252.979678 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 13.209 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1129.377063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.377063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.388233 (E_RNA) where: Base-Base interactions energy: -793.220 where: short stacking energy: -345.061 Base-Backbone interact. energy: -1.641 local terms energy: -337.526570 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -100.941 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1101.215426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.215426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.915864 (E_RNA) where: Base-Base interactions energy: -770.790 where: short stacking energy: -323.914 Base-Backbone interact. energy: -2.811 local terms energy: -329.314588 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -97.133 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1074.619611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.619611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.340959 (E_RNA) where: Base-Base interactions energy: -748.277 where: short stacking energy: -327.237 Base-Backbone interact. energy: 0.091 local terms energy: -327.154881 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -65.705 flat angles C4'-P-C4' energy: -72.372 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1037.399586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.399586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.698734 (E_RNA) where: Base-Base interactions energy: -724.568 where: short stacking energy: -300.162 Base-Backbone interact. energy: -0.373 local terms energy: -315.757413 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -87.841 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1031.416504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.416504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.136690 (E_RNA) where: Base-Base interactions energy: -727.182 where: short stacking energy: -300.691 Base-Backbone interact. energy: -0.297 local terms energy: -304.657884 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -980.598557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.598557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.779068 (E_RNA) where: Base-Base interactions energy: -691.704 where: short stacking energy: -272.920 Base-Backbone interact. energy: 1.101 local terms energy: -291.176005 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -920.229130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.229130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.579446 (E_RNA) where: Base-Base interactions energy: -645.288 where: short stacking energy: -263.072 Base-Backbone interact. energy: 0.182 local terms energy: -277.473773 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -904.123533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.123533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.043846 (E_RNA) where: Base-Base interactions energy: -630.911 where: short stacking energy: -268.013 Base-Backbone interact. energy: -3.107 local terms energy: -277.025595 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -76.210 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -909.162774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.162774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.143979 (E_RNA) where: Base-Base interactions energy: -642.546 where: short stacking energy: -275.198 Base-Backbone interact. energy: -0.582 local terms energy: -272.015794 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -77.694 Dist. restrs. and SS energy: 5.981 (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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -717.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.707747 (E_RNA) where: Base-Base interactions energy: -506.120 where: short stacking energy: -222.029 Base-Backbone interact. energy: -1.449 local terms energy: -227.138617 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 16.807 (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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1122.984804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.984804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.847174 (E_RNA) where: Base-Base interactions energy: -782.368 where: short stacking energy: -326.706 Base-Backbone interact. energy: -0.155 local terms energy: -342.324211 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -96.668 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1095.911172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.911172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.355760 (E_RNA) where: Base-Base interactions energy: -765.442 where: short stacking energy: -315.498 Base-Backbone interact. energy: -1.311 local terms energy: -329.602444 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -95.034 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1079.966971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.966971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.776183 (E_RNA) where: Base-Base interactions energy: -764.173 where: short stacking energy: -319.496 Base-Backbone interact. energy: -0.403 local terms energy: -318.200529 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -98.185 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1046.758529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.758529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.159940 (E_RNA) where: Base-Base interactions energy: -733.132 where: short stacking energy: -319.515 Base-Backbone interact. energy: -0.624 local terms energy: -320.403825 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -94.942 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1034.918566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.918566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.143385 (E_RNA) where: Base-Base interactions energy: -741.242 where: short stacking energy: -309.687 Base-Backbone interact. energy: -0.054 local terms energy: -294.847316 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -87.595 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -947.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.510511 (E_RNA) where: Base-Base interactions energy: -659.632 where: short stacking energy: -284.738 Base-Backbone interact. energy: -0.185 local terms energy: -292.694046 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -79.181 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -946.522055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.522055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.804181 (E_RNA) where: Base-Base interactions energy: -644.314 where: short stacking energy: -268.931 Base-Backbone interact. energy: 3.536 local terms energy: -310.025758 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -917.160083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.160083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.849821 (E_RNA) where: Base-Base interactions energy: -652.240 where: short stacking energy: -270.800 Base-Backbone interact. energy: -1.512 local terms energy: -267.097182 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -883.234536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.234536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.126056 (E_RNA) where: Base-Base interactions energy: -621.791 where: short stacking energy: -245.237 Base-Backbone interact. energy: 3.183 local terms energy: -266.518124 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -69.051 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -764.513448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.513448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.408299 (E_RNA) where: Base-Base interactions energy: -562.390 where: short stacking energy: -224.198 Base-Backbone interact. energy: -1.465 local terms energy: -223.553737 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 22.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1127.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.650216 (E_RNA) where: Base-Base interactions energy: -789.370 where: short stacking energy: -326.343 Base-Backbone interact. energy: -0.391 local terms energy: -339.888630 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -98.404 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1097.667685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.667685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.251238 (E_RNA) where: Base-Base interactions energy: -764.570 where: short stacking energy: -332.665 Base-Backbone interact. energy: -0.736 local terms energy: -333.945932 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -93.107 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1088.750163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.750163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.792745 (E_RNA) where: Base-Base interactions energy: -749.783 where: short stacking energy: -310.958 Base-Backbone interact. energy: -0.568 local terms energy: -339.442566 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -88.584 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1032.035410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.035410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.731615 (E_RNA) where: Base-Base interactions energy: -735.327 where: short stacking energy: -300.869 Base-Backbone interact. energy: -1.354 local terms energy: -301.050480 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: 5.696 (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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1002.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.772277 (E_RNA) where: Base-Base interactions energy: -726.415 where: short stacking energy: -298.963 Base-Backbone interact. energy: -0.737 local terms energy: -276.619818 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -959.134827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.134827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.775745 (E_RNA) where: Base-Base interactions energy: -673.760 where: short stacking energy: -286.753 Base-Backbone interact. energy: -1.147 local terms energy: -286.868952 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 2.641 (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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -935.845269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.845269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.518575 (E_RNA) where: Base-Base interactions energy: -664.524 where: short stacking energy: -281.837 Base-Backbone interact. energy: -0.647 local terms energy: -274.347546 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -85.908 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -903.837032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.837032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.259734 (E_RNA) where: Base-Base interactions energy: -641.339 where: short stacking energy: -265.377 Base-Backbone interact. energy: -1.659 local terms energy: -270.261884 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -82.489 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -878.917378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.917378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.951643 (E_RNA) where: Base-Base interactions energy: -603.799 where: short stacking energy: -235.043 Base-Backbone interact. energy: -1.229 local terms energy: -279.924222 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -72.584 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -758.550287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.550287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.354714 (E_RNA) where: Base-Base interactions energy: -517.721 where: short stacking energy: -234.892 Base-Backbone interact. energy: 1.052 local terms energy: -260.685730 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -66.748 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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1123.075415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.075415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.833960 (E_RNA) where: Base-Base interactions energy: -782.977 where: short stacking energy: -317.631 Base-Backbone interact. energy: -1.973 local terms energy: -339.883990 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -94.581 Dist. restrs. and SS energy: 1.759 (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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1102.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.746524 (E_RNA) where: Base-Base interactions energy: -768.122 where: short stacking energy: -322.288 Base-Backbone interact. energy: -1.527 local terms energy: -335.097802 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1076.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.418599 (E_RNA) where: Base-Base interactions energy: -765.981 where: short stacking energy: -324.722 Base-Backbone interact. energy: -1.272 local terms energy: -310.165790 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -96.883 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1030.153923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.153923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.222796 (E_RNA) where: Base-Base interactions energy: -727.771 where: short stacking energy: -300.569 Base-Backbone interact. energy: -2.620 local terms energy: -301.830866 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1019.087958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.087958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.020460 (E_RNA) where: Base-Base interactions energy: -690.990 where: short stacking energy: -277.158 Base-Backbone interact. energy: -0.676 local terms energy: -328.354748 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -947.671537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.671537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.299937 (E_RNA) where: Base-Base interactions energy: -660.456 where: short stacking energy: -272.027 Base-Backbone interact. energy: -1.258 local terms energy: -298.585783 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: 12.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -934.626335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.626335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.332972 (E_RNA) where: Base-Base interactions energy: -648.680 where: short stacking energy: -264.367 Base-Backbone interact. energy: -0.873 local terms energy: -289.779732 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -898.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.042401 (E_RNA) where: Base-Base interactions energy: -624.924 where: short stacking energy: -267.829 Base-Backbone interact. energy: 1.152 local terms energy: -283.271162 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -80.837 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -897.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.311070 (E_RNA) where: Base-Base interactions energy: -632.115 where: short stacking energy: -261.987 Base-Backbone interact. energy: -0.737 local terms energy: -268.458310 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -79.814 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -830.190720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.190720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.632955 (E_RNA) where: Base-Base interactions energy: -565.225 where: short stacking energy: -222.823 Base-Backbone interact. energy: -1.415 local terms energy: -272.993595 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: 9.442 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1131.173335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.173335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.739264 (E_RNA) where: Base-Base interactions energy: -796.119 where: short stacking energy: -348.899 Base-Backbone interact. energy: -1.100 local terms energy: -336.519630 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -97.171 Dist. restrs. and SS energy: 2.566 (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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1096.275142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.275142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.673827 (E_RNA) where: Base-Base interactions energy: -772.627 where: short stacking energy: -313.614 Base-Backbone interact. energy: -0.922 local terms energy: -325.125581 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1074.846256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.846256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.955429 (E_RNA) where: Base-Base interactions energy: -757.748 where: short stacking energy: -308.551 Base-Backbone interact. energy: -0.463 local terms energy: -319.744137 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1042.497571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.497571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.704774 (E_RNA) where: Base-Base interactions energy: -746.783 where: short stacking energy: -318.332 Base-Backbone interact. energy: 0.223 local terms energy: -299.144811 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -994.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.340463 (E_RNA) where: Base-Base interactions energy: -694.685 where: short stacking energy: -289.270 Base-Backbone interact. energy: -1.332 local terms energy: -299.322761 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -916.262878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.262878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.247438 (E_RNA) where: Base-Base interactions energy: -640.576 where: short stacking energy: -276.631 Base-Backbone interact. energy: -0.899 local terms energy: -284.772779 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -78.617 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -919.785045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.785045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.373595 (E_RNA) where: Base-Base interactions energy: -649.846 where: short stacking energy: -267.063 Base-Backbone interact. energy: -0.687 local terms energy: -271.840737 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -891.428002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.428002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.570690 (E_RNA) where: Base-Base interactions energy: -615.552 where: short stacking energy: -264.114 Base-Backbone interact. energy: -0.978 local terms energy: -285.041383 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -82.804 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -839.950039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.950039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.114340 (E_RNA) where: Base-Base interactions energy: -572.026 where: short stacking energy: -246.134 Base-Backbone interact. energy: -0.335 local terms energy: -274.753732 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -848.409470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.409470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.531726 (E_RNA) where: Base-Base interactions energy: -592.973 where: short stacking energy: -253.620 Base-Backbone interact. energy: 0.365 local terms energy: -260.924059 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1123.432365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.264330 (E_RNA) where: Base-Base interactions energy: -776.498 where: short stacking energy: -333.390 Base-Backbone interact. energy: -1.650 local terms energy: -349.116191 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -104.417 Dist. restrs. and SS energy: 3.832 (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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1114.658316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.658316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.132643 (E_RNA) where: Base-Base interactions energy: -789.518 where: short stacking energy: -322.804 Base-Backbone interact. energy: -0.786 local terms energy: -327.828610 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -95.618 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1068.097850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.097850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.718644 (E_RNA) where: Base-Base interactions energy: -745.725 where: short stacking energy: -303.468 Base-Backbone interact. energy: -1.264 local terms energy: -324.729487 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -95.803 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1028.889634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.889634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.011923 (E_RNA) where: Base-Base interactions energy: -723.041 where: short stacking energy: -316.399 Base-Backbone interact. energy: 2.077 local terms energy: -309.047978 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -88.065 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1043.088875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.088875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.972487 (E_RNA) where: Base-Base interactions energy: -734.297 where: short stacking energy: -309.942 Base-Backbone interact. energy: -0.559 local terms energy: -311.116912 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -62.959 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -93.307 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -934.904717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.904717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.930017 (E_RNA) where: Base-Base interactions energy: -653.535 where: short stacking energy: -277.509 Base-Backbone interact. energy: -1.205 local terms energy: -285.189848 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -927.794303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.794303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.049726 (E_RNA) where: Base-Base interactions energy: -638.065 where: short stacking energy: -272.037 Base-Backbone interact. energy: -1.272 local terms energy: -296.713139 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: 8.255 (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: 401 Temperature: 1.250000 Total energy: -895.632767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.632767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.435283 (E_RNA) where: Base-Base interactions energy: -633.765 where: short stacking energy: -256.651 Base-Backbone interact. energy: -0.328 local terms energy: -271.342612 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -868.561259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.561259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.924882 (E_RNA) where: Base-Base interactions energy: -619.545 where: short stacking energy: -245.575 Base-Backbone interact. energy: -0.371 local terms energy: -256.008595 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -69.166 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -881.537296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.537296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.962762 (E_RNA) where: Base-Base interactions energy: -634.991 where: short stacking energy: -261.131 Base-Backbone interact. energy: -0.311 local terms energy: -250.661420 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -72.475 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1139.565915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.565915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.945009 (E_RNA) where: Base-Base interactions energy: -801.051 where: short stacking energy: -362.372 Base-Backbone interact. energy: -0.759 local terms energy: -340.135478 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -71.640 flat angles P-C4'-P energy: -54.946 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1110.808835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.808835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.126604 (E_RNA) where: Base-Base interactions energy: -793.490 where: short stacking energy: -320.612 Base-Backbone interact. energy: -2.435 local terms energy: -317.201756 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -88.492 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1066.530361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.530361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.389783 (E_RNA) where: Base-Base interactions energy: -740.237 where: short stacking energy: -307.679 Base-Backbone interact. energy: 1.064 local terms energy: -330.217284 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -94.284 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1034.217040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.217040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.519575 (E_RNA) where: Base-Base interactions energy: -725.629 where: short stacking energy: -313.656 Base-Backbone interact. energy: -0.386 local terms energy: -312.504143 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -91.865 Dist. restrs. and SS energy: 4.303 (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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1019.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.481490 (E_RNA) where: Base-Base interactions energy: -708.786 where: short stacking energy: -281.760 Base-Backbone interact. energy: -2.110 local terms energy: -311.585001 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -86.005 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -911.021934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.021934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.846407 (E_RNA) where: Base-Base interactions energy: -641.801 where: short stacking energy: -256.771 Base-Backbone interact. energy: -2.110 local terms energy: -270.935783 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -914.659086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.659086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.520758 (E_RNA) where: Base-Base interactions energy: -628.144 where: short stacking energy: -261.515 Base-Backbone interact. energy: -0.866 local terms energy: -288.511206 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -901.136332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.136332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.024231 (E_RNA) where: Base-Base interactions energy: -629.410 where: short stacking energy: -256.641 Base-Backbone interact. energy: -0.384 local terms energy: -276.229649 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -867.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.066662 (E_RNA) where: Base-Base interactions energy: -627.897 where: short stacking energy: -265.300 Base-Backbone interact. energy: -1.112 local terms energy: -255.057225 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -77.362 Dist. restrs. and SS energy: 16.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -888.758075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.758075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.031183 (E_RNA) where: Base-Base interactions energy: -642.274 where: short stacking energy: -277.387 Base-Backbone interact. energy: 2.086 local terms energy: -255.843451 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1127.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.330739 (E_RNA) where: Base-Base interactions energy: -774.120 where: short stacking energy: -334.108 Base-Backbone interact. energy: 1.871 local terms energy: -360.081772 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -52.101 tors. eta vs tors. theta energy: -102.013 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1095.715783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.715783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.388901 (E_RNA) where: Base-Base interactions energy: -756.798 where: short stacking energy: -316.313 Base-Backbone interact. energy: -0.801 local terms energy: -338.789870 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1075.670080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.670080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.928493 (E_RNA) where: Base-Base interactions energy: -747.586 where: short stacking energy: -316.000 Base-Backbone interact. energy: 2.805 local terms energy: -334.148148 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -94.836 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1059.005711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.005711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.106315 (E_RNA) where: Base-Base interactions energy: -738.107 where: short stacking energy: -306.250 Base-Backbone interact. energy: -1.800 local terms energy: -322.199881 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -97.419 Dist. restrs. and SS energy: 3.101 (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: 403 Temperature: 1.100000 Total energy: -1033.742590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.742590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.014049 (E_RNA) where: Base-Base interactions energy: -720.751 where: short stacking energy: -301.289 Base-Backbone interact. energy: -0.591 local terms energy: -313.672762 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -90.598 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -916.093788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.093788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.358421 (E_RNA) where: Base-Base interactions energy: -651.340 where: short stacking energy: -283.111 Base-Backbone interact. energy: -1.067 local terms energy: -265.950920 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -891.282501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.282501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.206094 (E_RNA) where: Base-Base interactions energy: -616.761 where: short stacking energy: -262.968 Base-Backbone interact. energy: 0.933 local terms energy: -282.378095 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -80.290 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -907.524776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.524776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.488580 (E_RNA) where: Base-Base interactions energy: -659.464 where: short stacking energy: -258.174 Base-Backbone interact. energy: 4.854 local terms energy: -254.878841 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 1.964 (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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -908.352624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.352624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.812620 (E_RNA) where: Base-Base interactions energy: -662.922 where: short stacking energy: -266.404 Base-Backbone interact. energy: 3.738 local terms energy: -251.628610 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -873.727571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.727571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.627982 (E_RNA) where: Base-Base interactions energy: -605.735 where: short stacking energy: -242.914 Base-Backbone interact. energy: -0.083 local terms energy: -273.810035 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: 5.900 (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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1113.901419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.901419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.802307 (E_RNA) where: Base-Base interactions energy: -769.950 where: short stacking energy: -323.832 Base-Backbone interact. energy: -0.630 local terms energy: -344.222141 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -98.004 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1094.446433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.446433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.145438 (E_RNA) where: Base-Base interactions energy: -772.199 where: short stacking energy: -327.622 Base-Backbone interact. energy: 0.089 local terms energy: -325.035474 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 2.699 (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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1081.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.242660 (E_RNA) where: Base-Base interactions energy: -758.416 where: short stacking energy: -325.419 Base-Backbone interact. energy: -1.123 local terms energy: -325.703722 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -96.361 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1052.733309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.733309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.233189 (E_RNA) where: Base-Base interactions energy: -754.548 where: short stacking energy: -315.315 Base-Backbone interact. energy: -1.685 local terms energy: -301.999930 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -94.061 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1042.246324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.246324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.570546 (E_RNA) where: Base-Base interactions energy: -727.482 where: short stacking energy: -310.010 Base-Backbone interact. energy: -0.903 local terms energy: -316.185592 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -90.906 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -927.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.322334 (E_RNA) where: Base-Base interactions energy: -661.072 where: short stacking energy: -283.355 Base-Backbone interact. energy: 1.017 local terms energy: -272.267486 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -887.637804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.637804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.759910 (E_RNA) where: Base-Base interactions energy: -610.593 where: short stacking energy: -274.272 Base-Backbone interact. energy: 1.017 local terms energy: -287.183953 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -901.993979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.993979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.993670 (E_RNA) where: Base-Base interactions energy: -648.315 where: short stacking energy: -270.459 Base-Backbone interact. energy: 0.465 local terms energy: -258.143808 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -880.661060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.661060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.828721 (E_RNA) where: Base-Base interactions energy: -622.452 where: short stacking energy: -254.278 Base-Backbone interact. energy: 0.521 local terms energy: -263.897463 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -73.664 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -847.690646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.690646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.780893 (E_RNA) where: Base-Base interactions energy: -615.008 where: short stacking energy: -262.246 Base-Backbone interact. energy: -0.375 local terms energy: -238.397494 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -72.808 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1106.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.756238 (E_RNA) where: Base-Base interactions energy: -761.177 where: short stacking energy: -332.533 Base-Backbone interact. energy: -0.856 local terms energy: -345.723438 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -72.971 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -102.018 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1111.549412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.549412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.546885 (E_RNA) where: Base-Base interactions energy: -787.299 where: short stacking energy: -333.131 Base-Backbone interact. energy: 0.010 local terms energy: -327.258077 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -100.080 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1077.954678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.954678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.848062 (E_RNA) where: Base-Base interactions energy: -746.745 where: short stacking energy: -317.301 Base-Backbone interact. energy: -0.988 local terms energy: -333.115028 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1072.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.719464 (E_RNA) where: Base-Base interactions energy: -754.774 where: short stacking energy: -315.133 Base-Backbone interact. energy: 0.779 local terms energy: -318.724861 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1011.203102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.203102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.728490 (E_RNA) where: Base-Base interactions energy: -710.561 where: short stacking energy: -307.403 Base-Backbone interact. energy: 1.321 local terms energy: -305.488168 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -96.041 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -927.403749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.403749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.069561 (E_RNA) where: Base-Base interactions energy: -647.388 where: short stacking energy: -268.227 Base-Backbone interact. energy: -1.621 local terms energy: -284.061002 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -902.122006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.122006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.856903 (E_RNA) where: Base-Base interactions energy: -638.954 where: short stacking energy: -265.997 Base-Backbone interact. energy: 2.398 local terms energy: -268.300056 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -914.770714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.770714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.146360 (E_RNA) where: Base-Base interactions energy: -643.044 where: short stacking energy: -268.147 Base-Backbone interact. energy: 1.770 local terms energy: -276.873090 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -901.108256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.108256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.511093 (E_RNA) where: Base-Base interactions energy: -636.637 where: short stacking energy: -260.598 Base-Backbone interact. energy: 7.952 local terms energy: -277.825710 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -72.100 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -882.989770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.989770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.422227 (E_RNA) where: Base-Base interactions energy: -627.242 where: short stacking energy: -260.270 Base-Backbone interact. energy: -2.627 local terms energy: -257.553808 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1110.482472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.536516 (E_RNA) where: Base-Base interactions energy: -778.731 where: short stacking energy: -334.548 Base-Backbone interact. energy: -2.648 local terms energy: -331.156960 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -101.331 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1096.055087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.055087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.927767 (E_RNA) where: Base-Base interactions energy: -757.758 where: short stacking energy: -317.621 Base-Backbone interact. energy: 0.064 local terms energy: -339.233494 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1075.254769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.254769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.164420 (E_RNA) where: Base-Base interactions energy: -742.121 where: short stacking energy: -310.395 Base-Backbone interact. energy: -1.401 local terms energy: -334.642749 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. 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: -1046.139260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.139260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.051175 (E_RNA) where: Base-Base interactions energy: -772.418 where: short stacking energy: -312.857 Base-Backbone interact. energy: -1.876 local terms energy: -274.757314 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: 2.912 (S_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: 406 Temperature: 1.100000 Total energy: -998.754214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.754214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.638006 (E_RNA) where: Base-Base interactions energy: -704.799 where: short stacking energy: -286.708 Base-Backbone interact. energy: -0.486 local terms energy: -295.352932 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -953.345349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.345349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.031029 (E_RNA) where: Base-Base interactions energy: -668.285 where: short stacking energy: -283.730 Base-Backbone interact. energy: -0.594 local terms energy: -292.152400 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -950.351107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.351107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.447195 (E_RNA) where: Base-Base interactions energy: -652.614 where: short stacking energy: -276.212 Base-Backbone interact. energy: 0.523 local terms energy: -302.356911 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -83.869 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -884.549717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.549717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.532785 (E_RNA) where: Base-Base interactions energy: -611.335 where: short stacking energy: -251.714 Base-Backbone interact. energy: -2.526 local terms energy: -274.672036 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -69.490 Dist. restrs. and SS energy: 3.983 (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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -897.444884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.444884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.192299 (E_RNA) where: Base-Base interactions energy: -642.105 where: short stacking energy: -268.122 Base-Backbone interact. energy: 1.160 local terms energy: -261.248161 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -83.262 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -842.241073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.241073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.251438 (E_RNA) where: Base-Base interactions energy: -591.481 where: short stacking energy: -254.281 Base-Backbone interact. energy: -2.454 local terms energy: -253.315898 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 5.010 (S_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: 407 Temperature: 0.900000 Total energy: -1136.990653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.990653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.102491 (E_RNA) where: Base-Base interactions energy: -792.120 where: short stacking energy: -342.266 Base-Backbone interact. energy: -2.164 local terms energy: -344.818339 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -99.451 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1100.681802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.681802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.838440 (E_RNA) where: Base-Base interactions energy: -770.901 where: short stacking energy: -325.605 Base-Backbone interact. energy: -0.182 local terms energy: -332.755083 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -69.241 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1084.914405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.914405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.899997 (E_RNA) where: Base-Base interactions energy: -759.490 where: short stacking energy: -324.147 Base-Backbone interact. energy: 0.088 local terms energy: -326.497559 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -95.697 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1047.042289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.042289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.349806 (E_RNA) where: Base-Base interactions energy: -744.792 where: short stacking energy: -302.803 Base-Backbone interact. energy: -1.821 local terms energy: -302.736173 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -84.039 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -980.028597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.028597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.380988 (E_RNA) where: Base-Base interactions energy: -692.201 where: short stacking energy: -286.656 Base-Backbone interact. energy: -1.021 local terms energy: -290.158276 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -953.512061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.512061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.888059 (E_RNA) where: Base-Base interactions energy: -658.977 where: short stacking energy: -268.175 Base-Backbone interact. energy: -1.385 local terms energy: -299.526418 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -949.106601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.106601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.974097 (E_RNA) where: Base-Base interactions energy: -677.936 where: short stacking energy: -270.528 Base-Backbone interact. energy: 3.843 local terms energy: -277.880381 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -897.640203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.640203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.881548 (E_RNA) where: Base-Base interactions energy: -633.822 where: short stacking energy: -272.887 Base-Backbone interact. energy: 2.634 local terms energy: -275.692767 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -830.658501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.658501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.784943 (E_RNA) where: Base-Base interactions energy: -568.443 where: short stacking energy: -237.240 Base-Backbone interact. energy: -0.623 local terms energy: -266.718450 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -852.791354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.791354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.868784 (E_RNA) where: Base-Base interactions energy: -599.001 where: short stacking energy: -259.017 Base-Backbone interact. energy: 0.844 local terms energy: -262.712498 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: 8.077 (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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1134.210006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.210006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.613392 (E_RNA) where: Base-Base interactions energy: -787.083 where: short stacking energy: -334.134 Base-Backbone interact. energy: -0.719 local terms energy: -346.810748 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -100.312 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1107.316711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.316711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.954613 (E_RNA) where: Base-Base interactions energy: -779.727 where: short stacking energy: -338.926 Base-Backbone interact. energy: -0.723 local terms energy: -329.504176 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -106.690 Dist. restrs. and SS energy: 2.638 (S_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: 408 Temperature: 1.000000 Total energy: -1088.306067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.306067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.857861 (E_RNA) where: Base-Base interactions energy: -769.113 where: short stacking energy: -318.118 Base-Backbone interact. energy: -0.472 local terms energy: -321.273133 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -90.475 Dist. restrs. and SS energy: 2.552 (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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1026.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.538081 (E_RNA) where: Base-Base interactions energy: -718.191 where: short stacking energy: -300.106 Base-Backbone interact. energy: -2.644 local terms energy: -308.702223 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -91.109 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1023.479527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.479527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.452237 (E_RNA) where: Base-Base interactions energy: -721.219 where: short stacking energy: -302.629 Base-Backbone interact. energy: -1.461 local terms energy: -301.772516 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -98.278 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -966.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.993763 (E_RNA) where: Base-Base interactions energy: -683.664 where: short stacking energy: -291.274 Base-Backbone interact. energy: -0.497 local terms energy: -295.833320 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -88.060 Dist. restrs. and SS energy: 13.080 (S_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: 408 Temperature: 1.200000 Total energy: -937.873414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.873414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.721476 (E_RNA) where: Base-Base interactions energy: -669.521 where: short stacking energy: -278.691 Base-Backbone interact. energy: -1.285 local terms energy: -268.915459 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -883.733887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.733887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.884706 (E_RNA) where: Base-Base interactions energy: -619.728 where: short stacking energy: -262.671 Base-Backbone interact. energy: -1.938 local terms energy: -269.218173 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -840.319984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.319984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.946662 (E_RNA) where: Base-Base interactions energy: -617.926 where: short stacking energy: -261.399 Base-Backbone interact. energy: -1.913 local terms energy: -230.107706 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -870.248825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.248825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.253808 (E_RNA) where: Base-Base interactions energy: -621.580 where: short stacking energy: -282.459 Base-Backbone interact. energy: -1.046 local terms energy: -253.628516 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1106.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.689546 (E_RNA) where: Base-Base interactions energy: -763.370 where: short stacking energy: -316.451 Base-Backbone interact. energy: -0.854 local terms energy: -343.465070 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -96.697 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1124.191563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.191563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.763954 (E_RNA) where: Base-Base interactions energy: -784.455 where: short stacking energy: -337.381 Base-Backbone interact. energy: -0.078 local terms energy: -342.230881 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -70.733 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1078.163448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.163448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.321319 (E_RNA) where: Base-Base interactions energy: -758.412 where: short stacking energy: -315.436 Base-Backbone interact. energy: -0.822 local terms energy: -322.087263 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -68.676 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -92.356 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1044.274403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.274403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.113416 (E_RNA) where: Base-Base interactions energy: -731.834 where: short stacking energy: -299.978 Base-Backbone interact. energy: -0.195 local terms energy: -313.083927 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1051.793068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.793068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.706864 (E_RNA) where: Base-Base interactions energy: -739.747 where: short stacking energy: -316.938 Base-Backbone interact. energy: 1.276 local terms energy: -316.236105 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -94.218 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -966.215244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.215244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.158648 (E_RNA) where: Base-Base interactions energy: -681.806 where: short stacking energy: -283.601 Base-Backbone interact. energy: 0.098 local terms energy: -285.451329 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -934.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.475775 (E_RNA) where: Base-Base interactions energy: -650.795 where: short stacking energy: -279.004 Base-Backbone interact. energy: 1.000 local terms energy: -291.680180 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -79.793 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -904.684183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.684183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.331820 (E_RNA) where: Base-Base interactions energy: -641.222 where: short stacking energy: -269.454 Base-Backbone interact. energy: -1.925 local terms energy: -268.184813 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -839.538031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.538031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.025432 (E_RNA) where: Base-Base interactions energy: -582.924 where: short stacking energy: -241.965 Base-Backbone interact. energy: 1.031 local terms energy: -265.132307 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -67.029 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -850.055778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.055778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.041386 (E_RNA) where: Base-Base interactions energy: -600.353 where: short stacking energy: -254.178 Base-Backbone interact. energy: 0.762 local terms energy: -257.450514 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 6.986 (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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1110.013286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.013286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.609857 (E_RNA) where: Base-Base interactions energy: -766.632 where: short stacking energy: -323.172 Base-Backbone interact. energy: -0.484 local terms energy: -346.494165 where: bonds (distance) C4'-P energy: -63.281 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1090.229889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.229889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.333586 (E_RNA) where: Base-Base interactions energy: -770.178 where: short stacking energy: -333.570 Base-Backbone interact. energy: -2.169 local terms energy: -319.986737 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -100.463 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1054.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.659246 (E_RNA) where: Base-Base interactions energy: -737.345 where: short stacking energy: -308.412 Base-Backbone interact. energy: -0.872 local terms energy: -320.442170 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -94.767 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1064.747527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.747527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.480142 (E_RNA) where: Base-Base interactions energy: -746.983 where: short stacking energy: -311.090 Base-Backbone interact. energy: -0.210 local terms energy: -319.286950 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -87.644 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1049.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.527497 (E_RNA) where: Base-Base interactions energy: -725.245 where: short stacking energy: -305.610 Base-Backbone interact. energy: -2.037 local terms energy: -326.244865 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -970.178364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.178364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.204326 (E_RNA) where: Base-Base interactions energy: -678.843 where: short stacking energy: -281.607 Base-Backbone interact. energy: 0.290 local terms energy: -293.650916 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -79.454 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -934.388237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.388237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.657515 (E_RNA) where: Base-Base interactions energy: -635.507 where: short stacking energy: -285.321 Base-Backbone interact. energy: 0.599 local terms energy: -305.749311 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 6.269 (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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -896.106015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.106015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.465023 (E_RNA) where: Base-Base interactions energy: -624.951 where: short stacking energy: -258.267 Base-Backbone interact. energy: -1.519 local terms energy: -280.994724 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -73.643 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -861.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.181299 (E_RNA) where: Base-Base interactions energy: -617.541 where: short stacking energy: -253.155 Base-Backbone interact. energy: 4.710 local terms energy: -258.350603 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -70.213 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -802.035469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.035469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.183522 (E_RNA) where: Base-Base interactions energy: -572.681 where: short stacking energy: -240.839 Base-Backbone interact. energy: 1.246 local terms energy: -240.748407 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 10.148 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1119.142840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.142840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.742293 (E_RNA) where: Base-Base interactions energy: -772.352 where: short stacking energy: -334.162 Base-Backbone interact. energy: -2.550 local terms energy: -348.840714 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -104.070 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1100.684624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.684624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.546480 (E_RNA) where: Base-Base interactions energy: -773.754 where: short stacking energy: -340.304 Base-Backbone interact. energy: -0.124 local terms energy: -329.667966 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -102.175 Dist. restrs. and SS energy: 2.862 (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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1064.582129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.582129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.280940 (E_RNA) where: Base-Base interactions energy: -742.428 where: short stacking energy: -303.881 Base-Backbone interact. energy: -1.119 local terms energy: -323.734026 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1047.268794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.268794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.312580 (E_RNA) where: Base-Base interactions energy: -737.450 where: short stacking energy: -301.029 Base-Backbone interact. energy: 1.437 local terms energy: -312.299143 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1019.377715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.377715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.646522 (E_RNA) where: Base-Base interactions energy: -718.802 where: short stacking energy: -300.224 Base-Backbone interact. energy: -1.146 local terms energy: -301.698049 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -953.363823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.363823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.631021 (E_RNA) where: Base-Base interactions energy: -663.350 where: short stacking energy: -277.482 Base-Backbone interact. energy: -0.234 local terms energy: -293.046891 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: 3.267 (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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -922.220745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.220745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.245261 (E_RNA) where: Base-Base interactions energy: -637.240 where: short stacking energy: -269.695 Base-Backbone interact. energy: -0.563 local terms energy: -289.442461 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -904.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.847113 (E_RNA) where: Base-Base interactions energy: -627.332 where: short stacking energy: -261.604 Base-Backbone interact. energy: 0.203 local terms energy: -283.717924 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -879.029839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.029839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.732744 (E_RNA) where: Base-Base interactions energy: -605.871 where: short stacking energy: -257.308 Base-Backbone interact. energy: 2.529 local terms energy: -280.390756 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 4.703 (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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -794.029371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.029371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.287575 (E_RNA) where: Base-Base interactions energy: -563.246 where: short stacking energy: -241.534 Base-Backbone interact. energy: -2.333 local terms energy: -236.708858 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 8.258 (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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1110.140786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.140786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.915681 (E_RNA) where: Base-Base interactions energy: -762.311 where: short stacking energy: -325.504 Base-Backbone interact. energy: -0.509 local terms energy: -350.095306 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -99.588 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1100.193768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.193768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.473578 (E_RNA) where: Base-Base interactions energy: -761.062 where: short stacking energy: -316.204 Base-Backbone interact. energy: 1.093 local terms energy: -342.504552 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -96.185 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1080.439952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.439952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.079896 (E_RNA) where: Base-Base interactions energy: -758.568 where: short stacking energy: -322.246 Base-Backbone interact. energy: -0.357 local terms energy: -324.154571 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -92.601 Dist. restrs. and SS energy: 2.640 (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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1033.117179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.117179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.618991 (E_RNA) where: Base-Base interactions energy: -709.922 where: short stacking energy: -292.320 Base-Backbone interact. energy: -0.910 local terms energy: -322.786823 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1046.114328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.114328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.447974 (E_RNA) where: Base-Base interactions energy: -735.468 where: short stacking energy: -305.720 Base-Backbone interact. energy: -2.416 local terms energy: -311.564603 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -91.214 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -971.045589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.045589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.663187 (E_RNA) where: Base-Base interactions energy: -674.209 where: short stacking energy: -288.462 Base-Backbone interact. energy: -0.935 local terms energy: -300.519815 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 4.618 (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: 412 Temperature: 1.200000 Total energy: -933.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.650044 (E_RNA) where: Base-Base interactions energy: -655.203 where: short stacking energy: -271.618 Base-Backbone interact. energy: 0.490 local terms energy: -288.937273 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -82.913 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -915.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.484116 (E_RNA) where: Base-Base interactions energy: -628.419 where: short stacking energy: -269.549 Base-Backbone interact. energy: -1.950 local terms energy: -289.115104 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -71.998 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -80.095 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -865.948602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.948602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.965465 (E_RNA) where: Base-Base interactions energy: -610.102 where: short stacking energy: -248.249 Base-Backbone interact. energy: 0.608 local terms energy: -263.471041 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -60.682 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -797.081703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.081703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.047193 (E_RNA) where: Base-Base interactions energy: -569.109 where: short stacking energy: -231.718 Base-Backbone interact. energy: 3.517 local terms energy: -239.454884 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1114.983477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.983477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.468079 (E_RNA) where: Base-Base interactions energy: -768.594 where: short stacking energy: -321.852 Base-Backbone interact. energy: -0.872 local terms energy: -348.002621 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -97.779 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1118.826498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.826498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.444362 (E_RNA) where: Base-Base interactions energy: -781.837 where: short stacking energy: -327.794 Base-Backbone interact. energy: -0.840 local terms energy: -338.766624 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 2.618 (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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1055.571517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.571517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.656043 (E_RNA) where: Base-Base interactions energy: -721.987 where: short stacking energy: -298.521 Base-Backbone interact. energy: -0.610 local terms energy: -335.059025 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1047.178632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.178632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.177210 (E_RNA) where: Base-Base interactions energy: -738.187 where: short stacking energy: -304.725 Base-Backbone interact. energy: -0.404 local terms energy: -309.586215 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1039.938162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.938162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.519627 (E_RNA) where: Base-Base interactions energy: -723.560 where: short stacking energy: -306.710 Base-Backbone interact. energy: 0.312 local terms energy: -319.271799 where: bonds (distance) C4'-P energy: -69.952 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -958.879247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.879247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.287137 (E_RNA) where: Base-Base interactions energy: -683.941 where: short stacking energy: -291.809 Base-Backbone interact. energy: 2.836 local terms energy: -280.182621 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: 2.408 (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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -922.967764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.967764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.550255 (E_RNA) where: Base-Base interactions energy: -637.620 where: short stacking energy: -267.791 Base-Backbone interact. energy: -2.909 local terms energy: -292.021648 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -914.557468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.557468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.674962 (E_RNA) where: Base-Base interactions energy: -653.439 where: short stacking energy: -269.363 Base-Backbone interact. energy: 1.119 local terms energy: -270.355203 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -77.208 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -878.069710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.069710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.775713 (E_RNA) where: Base-Base interactions energy: -632.540 where: short stacking energy: -252.433 Base-Backbone interact. energy: 1.055 local terms energy: -251.290326 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -65.518 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -765.489749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.489749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.816851 (E_RNA) where: Base-Base interactions energy: -532.725 where: short stacking energy: -215.527 Base-Backbone interact. energy: -0.820 local terms energy: -241.272251 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -59.656 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1127.410958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.410958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.845183 (E_RNA) where: Base-Base interactions energy: -785.448 where: short stacking energy: -325.577 Base-Backbone interact. energy: 0.878 local terms energy: -345.275940 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -96.740 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1130.783869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.783869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.119139 (E_RNA) where: Base-Base interactions energy: -796.265 where: short stacking energy: -342.209 Base-Backbone interact. energy: -1.668 local terms energy: -335.186164 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -68.174 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -104.392 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1058.725393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.725393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.808587 (E_RNA) where: Base-Base interactions energy: -729.034 where: short stacking energy: -318.245 Base-Backbone interact. energy: -0.947 local terms energy: -329.827252 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -91.785 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1030.522630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.522630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.297561 (E_RNA) where: Base-Base interactions energy: -715.221 where: short stacking energy: -315.322 Base-Backbone interact. energy: -1.498 local terms energy: -315.579467 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -70.829 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1009.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.803496 (E_RNA) where: Base-Base interactions energy: -702.290 where: short stacking energy: -282.625 Base-Backbone interact. energy: -0.694 local terms energy: -307.819261 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -973.186046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.186046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.399977 (E_RNA) where: Base-Base interactions energy: -688.941 where: short stacking energy: -286.585 Base-Backbone interact. energy: 2.229 local terms energy: -288.688140 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -940.096948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.096948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.977267 (E_RNA) where: Base-Base interactions energy: -674.200 where: short stacking energy: -278.217 Base-Backbone interact. energy: -1.240 local terms energy: -273.537374 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -85.189 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -903.624542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.624542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.949489 (E_RNA) where: Base-Base interactions energy: -638.894 where: short stacking energy: -282.549 Base-Backbone interact. energy: -0.358 local terms energy: -272.697978 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -81.038 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -871.561625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.561625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.529324 (E_RNA) where: Base-Base interactions energy: -613.199 where: short stacking energy: -258.303 Base-Backbone interact. energy: -0.292 local terms energy: -268.037856 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -86.322 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -733.882342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.882342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.358584 (E_RNA) where: Base-Base interactions energy: -520.104 where: short stacking energy: -217.732 Base-Backbone interact. energy: 4.851 local terms energy: -240.105442 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 21.476 (S_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: 415 Temperature: 0.900000 Total energy: -1140.754384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.754384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.894751 (E_RNA) where: Base-Base interactions energy: -790.063 where: short stacking energy: -325.195 Base-Backbone interact. energy: 1.139 local terms energy: -354.970018 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -53.394 tors. eta vs tors. theta energy: -97.277 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1100.260173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.260173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.468392 (E_RNA) where: Base-Base interactions energy: -777.119 where: short stacking energy: -326.921 Base-Backbone interact. energy: -0.926 local terms energy: -325.423801 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -97.637 Dist. restrs. and SS energy: 3.208 (S_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: 415 Temperature: 1.000000 Total energy: -1073.152048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.152048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.290408 (E_RNA) where: Base-Base interactions energy: -736.137 where: short stacking energy: -315.288 Base-Backbone interact. energy: -0.363 local terms energy: -337.790213 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -98.983 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1047.768013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.589316 (E_RNA) where: Base-Base interactions energy: -733.598 where: short stacking energy: -308.669 Base-Backbone interact. energy: 0.447 local terms energy: -317.437403 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1027.808729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.808729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.889111 (E_RNA) where: Base-Base interactions energy: -714.674 where: short stacking energy: -297.495 Base-Backbone interact. energy: 0.185 local terms energy: -314.400957 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -89.631 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -968.204014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.204014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.991071 (E_RNA) where: Base-Base interactions energy: -687.997 where: short stacking energy: -279.919 Base-Backbone interact. energy: -1.067 local terms energy: -279.927741 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -85.796 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -924.127255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.127255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.526800 (E_RNA) where: Base-Base interactions energy: -650.427 where: short stacking energy: -274.861 Base-Backbone interact. energy: 0.925 local terms energy: -286.024678 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -80.040 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -914.367351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.367351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.096643 (E_RNA) where: Base-Base interactions energy: -642.216 where: short stacking energy: -270.559 Base-Backbone interact. energy: -1.225 local terms energy: -277.655387 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -881.914480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.914480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.201994 (E_RNA) where: Base-Base interactions energy: -614.207 where: short stacking energy: -249.511 Base-Backbone interact. energy: -1.167 local terms energy: -274.827687 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -77.570 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -781.590657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.590657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.273426 (E_RNA) where: Base-Base interactions energy: -543.497 where: short stacking energy: -227.229 Base-Backbone interact. energy: -0.621 local terms energy: -246.155509 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -70.405 Dist. restrs. and SS energy: 8.683 (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: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1120.304822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.304822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.701015 (E_RNA) where: Base-Base interactions energy: -785.566 where: short stacking energy: -342.909 Base-Backbone interact. energy: -1.286 local terms energy: -336.849035 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -97.479 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1100.136753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.136753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.789167 (E_RNA) where: Base-Base interactions energy: -770.921 where: short stacking energy: -328.164 Base-Backbone interact. energy: -0.338 local terms energy: -331.530113 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -101.059 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1067.232156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.232156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.164202 (E_RNA) where: Base-Base interactions energy: -748.446 where: short stacking energy: -313.919 Base-Backbone interact. energy: 0.352 local terms energy: -323.070054 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -66.020 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -87.963 Dist. restrs. and SS energy: 3.932 (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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1043.426463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.426463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.823521 (E_RNA) where: Base-Base interactions energy: -718.876 where: short stacking energy: -311.610 Base-Backbone interact. energy: -1.665 local terms energy: -325.282373 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -96.851 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1026.643533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.643533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.938879 (E_RNA) where: Base-Base interactions energy: -722.785 where: short stacking energy: -312.548 Base-Backbone interact. energy: -1.202 local terms energy: -307.951325 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -102.270 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -946.223853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.223853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.432788 (E_RNA) where: Base-Base interactions energy: -668.884 where: short stacking energy: -271.397 Base-Backbone interact. energy: -1.727 local terms energy: -278.821126 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -897.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.367051 (E_RNA) where: Base-Base interactions energy: -617.711 where: short stacking energy: -271.971 Base-Backbone interact. energy: -0.899 local terms energy: -284.756990 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -75.660 Dist. restrs. and SS energy: 6.290 (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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -882.830152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.830152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.051295 (E_RNA) where: Base-Base interactions energy: -621.843 where: short stacking energy: -270.365 Base-Backbone interact. energy: -1.903 local terms energy: -269.305745 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -860.472536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.472536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.172878 (E_RNA) where: Base-Base interactions energy: -601.520 where: short stacking energy: -257.052 Base-Backbone interact. energy: 0.030 local terms energy: -262.682491 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -738.805729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.805729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.423933 (E_RNA) where: Base-Base interactions energy: -521.664 where: short stacking energy: -227.332 Base-Backbone interact. energy: -1.152 local terms energy: -231.608613 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -55.479 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1141.773564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.773564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.856802 (E_RNA) where: Base-Base interactions energy: -800.577 where: short stacking energy: -327.038 Base-Backbone interact. energy: -0.257 local terms energy: -344.022592 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -103.412 Dist. restrs. and SS energy: 3.083 (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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1103.735848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.735848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.017399 (E_RNA) where: Base-Base interactions energy: -767.273 where: short stacking energy: -311.837 Base-Backbone interact. energy: -1.767 local terms energy: -336.977074 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -95.292 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1088.988294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.988294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.980469 (E_RNA) where: Base-Base interactions energy: -757.873 where: short stacking energy: -328.828 Base-Backbone interact. energy: -1.052 local terms energy: -333.055423 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -99.541 Dist. restrs. and SS energy: 2.992 (S_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: 417 Temperature: 1.050000 Total energy: -1042.072846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.072846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.998751 (E_RNA) where: Base-Base interactions energy: -725.144 where: short stacking energy: -306.264 Base-Backbone interact. energy: -2.307 local terms energy: -318.547703 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1029.642953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.642953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.993935 (E_RNA) where: Base-Base interactions energy: -719.328 where: short stacking energy: -299.228 Base-Backbone interact. energy: -0.215 local terms energy: -311.450941 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -86.892 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -943.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.267748 (E_RNA) where: Base-Base interactions energy: -671.561 where: short stacking energy: -282.706 Base-Backbone interact. energy: -0.788 local terms energy: -275.918591 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -913.698053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.698053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.821940 (E_RNA) where: Base-Base interactions energy: -657.336 where: short stacking energy: -267.931 Base-Backbone interact. energy: 3.243 local terms energy: -261.728312 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -71.262 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -904.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.931852 (E_RNA) where: Base-Base interactions energy: -641.271 where: short stacking energy: -271.060 Base-Backbone interact. energy: -0.601 local terms energy: -273.059378 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: 10.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -915.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.319693 (E_RNA) where: Base-Base interactions energy: -639.581 where: short stacking energy: -275.001 Base-Backbone interact. energy: -0.471 local terms energy: -287.267683 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -823.527617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.527617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.655109 (E_RNA) where: Base-Base interactions energy: -577.691 where: short stacking energy: -238.486 Base-Backbone interact. energy: -0.730 local terms energy: -255.234568 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1133.758295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.758295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.101150 (E_RNA) where: Base-Base interactions energy: -791.683 where: short stacking energy: -344.656 Base-Backbone interact. energy: -1.562 local terms energy: -343.856520 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: 3.343 (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: 418 Temperature: 0.950000 Total energy: -1087.994718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.882697 (E_RNA) where: Base-Base interactions energy: -787.918 where: short stacking energy: -321.229 Base-Backbone interact. energy: -0.684 local terms energy: -302.281198 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -95.232 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1099.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.464667 (E_RNA) where: Base-Base interactions energy: -792.669 where: short stacking energy: -325.650 Base-Backbone interact. energy: -1.681 local terms energy: -309.114906 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -95.268 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1068.821773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.821773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.069840 (E_RNA) where: Base-Base interactions energy: -753.972 where: short stacking energy: -331.339 Base-Backbone interact. energy: 1.521 local terms energy: -318.619022 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -92.765 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1048.630472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.630472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.893206 (E_RNA) where: Base-Base interactions energy: -742.131 where: short stacking energy: -298.206 Base-Backbone interact. energy: -0.093 local terms energy: -307.669721 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -89.594 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -966.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.648410 (E_RNA) where: Base-Base interactions energy: -676.538 where: short stacking energy: -284.849 Base-Backbone interact. energy: 0.684 local terms energy: -299.794159 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -88.440 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -921.636129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.636129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.195431 (E_RNA) where: Base-Base interactions energy: -657.664 where: short stacking energy: -278.007 Base-Backbone interact. energy: -1.187 local terms energy: -268.344330 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -893.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.137578 (E_RNA) where: Base-Base interactions energy: -620.793 where: short stacking energy: -267.663 Base-Backbone interact. energy: -0.769 local terms energy: -281.575876 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: 9.392 (S_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: 418 Temperature: 1.300000 Total energy: -847.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.253579 (E_RNA) where: Base-Base interactions energy: -608.566 where: short stacking energy: -266.227 Base-Backbone interact. energy: -1.105 local terms energy: -248.583337 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -66.400 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -848.029678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.029678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.257281 (E_RNA) where: Base-Base interactions energy: -597.039 where: short stacking energy: -251.410 Base-Backbone interact. energy: 0.690 local terms energy: -259.907965 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1133.443378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.443378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.309905 (E_RNA) where: Base-Base interactions energy: -793.581 where: short stacking energy: -325.335 Base-Backbone interact. energy: -0.455 local terms energy: -342.274328 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -98.645 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1091.895076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.895076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.821195 (E_RNA) where: Base-Base interactions energy: -753.439 where: short stacking energy: -323.502 Base-Backbone interact. energy: -0.258 local terms energy: -341.125025 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -95.948 Dist. restrs. and SS energy: 2.926 (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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1073.560002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.560002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.075818 (E_RNA) where: Base-Base interactions energy: -762.952 where: short stacking energy: -316.825 Base-Backbone interact. energy: -0.280 local terms energy: -312.842972 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: 2.516 (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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1064.711515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.711515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.556474 (E_RNA) where: Base-Base interactions energy: -759.056 where: short stacking energy: -319.850 Base-Backbone interact. energy: -0.854 local terms energy: -308.646091 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -99.625 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1036.231263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.231263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.410235 (E_RNA) where: Base-Base interactions energy: -720.682 where: short stacking energy: -309.549 Base-Backbone interact. energy: -1.012 local terms energy: -315.715892 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -93.559 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -945.889831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.889831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.590961 (E_RNA) where: Base-Base interactions energy: -663.723 where: short stacking energy: -271.410 Base-Backbone interact. energy: 3.939 local terms energy: -293.806409 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -916.937094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.937094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.693553 (E_RNA) where: Base-Base interactions energy: -651.367 where: short stacking energy: -266.433 Base-Backbone interact. energy: 6.901 local terms energy: -277.227363 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -880.612457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.612457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.975664 (E_RNA) where: Base-Base interactions energy: -603.500 where: short stacking energy: -259.942 Base-Backbone interact. energy: -0.439 local terms energy: -282.036481 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: 5.363 (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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -827.543861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.543861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.649258 (E_RNA) where: Base-Base interactions energy: -577.275 where: short stacking energy: -238.808 Base-Backbone interact. energy: -1.955 local terms energy: -257.419095 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 9.105 (S_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: 419 Temperature: 1.350000 Total energy: -860.326200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.326200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.644066 (E_RNA) where: Base-Base interactions energy: -611.351 where: short stacking energy: -249.927 Base-Backbone interact. energy: -1.126 local terms energy: -253.167128 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -76.425 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1129.609100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.609100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.081414 (E_RNA) where: Base-Base interactions energy: -790.959 where: short stacking energy: -332.372 Base-Backbone interact. energy: -0.869 local terms energy: -340.253071 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -104.173 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1121.311802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.311802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.463933 (E_RNA) where: Base-Base interactions energy: -787.938 where: short stacking energy: -334.691 Base-Backbone interact. energy: -0.249 local terms energy: -336.276934 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -103.685 Dist. restrs. and SS energy: 3.152 (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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1071.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.991602 (E_RNA) where: Base-Base interactions energy: -750.876 where: short stacking energy: -309.042 Base-Backbone interact. energy: 2.954 local terms energy: -326.069960 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: 2.604 (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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1064.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.809927 (E_RNA) where: Base-Base interactions energy: -750.385 where: short stacking energy: -309.309 Base-Backbone interact. energy: -0.667 local terms energy: -316.758124 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -92.099 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1035.477609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.477609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.876254 (E_RNA) where: Base-Base interactions energy: -731.717 where: short stacking energy: -308.443 Base-Backbone interact. energy: -0.164 local terms energy: -303.994643 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -947.010769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.010769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.927951 (E_RNA) where: Base-Base interactions energy: -665.829 where: short stacking energy: -291.281 Base-Backbone interact. energy: -0.348 local terms energy: -286.750360 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -62.734 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -92.642 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -915.582927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.999970 (E_RNA) where: Base-Base interactions energy: -641.598 where: short stacking energy: -270.373 Base-Backbone interact. energy: -2.503 local terms energy: -277.898536 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: 6.417 (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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -867.639122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.639122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.772707 (E_RNA) where: Base-Base interactions energy: -620.562 where: short stacking energy: -240.515 Base-Backbone interact. energy: -0.738 local terms energy: -249.472708 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -893.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.710429 (E_RNA) where: Base-Base interactions energy: -631.434 where: short stacking energy: -288.451 Base-Backbone interact. energy: -0.738 local terms energy: -269.538300 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -74.769 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -829.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.799171 (E_RNA) where: Base-Base interactions energy: -619.629 where: short stacking energy: -254.733 Base-Backbone interact. energy: 0.487 local terms energy: -218.657089 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1132.702827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.702827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.106285 (E_RNA) where: Base-Base interactions energy: -783.201 where: short stacking energy: -334.918 Base-Backbone interact. energy: -0.743 local terms energy: -351.162108 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1124.039053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.039053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.506946 (E_RNA) where: Base-Base interactions energy: -778.156 where: short stacking energy: -317.310 Base-Backbone interact. energy: -0.845 local terms energy: -347.505627 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -102.645 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1081.962844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.962844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.375436 (E_RNA) where: Base-Base interactions energy: -758.420 where: short stacking energy: -324.073 Base-Backbone interact. energy: -1.123 local terms energy: -326.831558 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1070.095659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.095659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.218509 (E_RNA) where: Base-Base interactions energy: -749.923 where: short stacking energy: -323.023 Base-Backbone interact. energy: -0.238 local terms energy: -322.057410 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -99.362 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1043.407040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.407040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.768514 (E_RNA) where: Base-Base interactions energy: -732.941 where: short stacking energy: -305.346 Base-Backbone interact. energy: -2.003 local terms energy: -309.823792 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -61.689 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -961.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.293893 (E_RNA) where: Base-Base interactions energy: -671.392 where: short stacking energy: -288.124 Base-Backbone interact. energy: -0.771 local terms energy: -296.130853 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -86.095 Dist. restrs. and SS energy: 6.587 (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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -913.106152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.959080 (E_RNA) where: Base-Base interactions energy: -645.917 where: short stacking energy: -274.916 Base-Backbone interact. energy: -1.737 local terms energy: -273.305400 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -877.573489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.573489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.028381 (E_RNA) where: Base-Base interactions energy: -642.240 where: short stacking energy: -252.838 Base-Backbone interact. energy: 0.163 local terms energy: -241.951327 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -853.212958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.212958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.928553 (E_RNA) where: Base-Base interactions energy: -599.759 where: short stacking energy: -249.928 Base-Backbone interact. energy: -1.027 local terms energy: -262.143358 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -804.763845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.763845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.378120 (E_RNA) where: Base-Base interactions energy: -589.220 where: short stacking energy: -240.262 Base-Backbone interact. energy: 10.309 local terms energy: -235.467206 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -54.191 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1158.026026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.026026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.856413 (E_RNA) where: Base-Base interactions energy: -803.334 where: short stacking energy: -338.126 Base-Backbone interact. energy: -0.800 local terms energy: -356.721939 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -98.604 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1097.908896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.908896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.636335 (E_RNA) where: Base-Base interactions energy: -773.368 where: short stacking energy: -320.473 Base-Backbone interact. energy: 2.633 local terms energy: -329.900930 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -96.715 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1082.483605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.483605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.236127 (E_RNA) where: Base-Base interactions energy: -748.223 where: short stacking energy: -318.916 Base-Backbone interact. energy: 0.788 local terms energy: -336.800776 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -89.056 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1085.218920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.218920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.092630 (E_RNA) where: Base-Base interactions energy: -762.084 where: short stacking energy: -329.787 Base-Backbone interact. energy: -0.227 local terms energy: -324.781187 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -71.445 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -98.810 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1030.548324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.548324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.924901 (E_RNA) where: Base-Base interactions energy: -712.432 where: short stacking energy: -305.540 Base-Backbone interact. energy: 1.879 local terms energy: -323.371145 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -86.751 Dist. restrs. and SS energy: 3.377 (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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -971.824896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.824896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.341774 (E_RNA) where: Base-Base interactions energy: -671.785 where: short stacking energy: -283.966 Base-Backbone interact. energy: -0.132 local terms energy: -304.425296 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -70.274 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: 4.517 (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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -925.450619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.450619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.885580 (E_RNA) where: Base-Base interactions energy: -643.837 where: short stacking energy: -276.701 Base-Backbone interact. energy: -1.205 local terms energy: -287.843196 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 7.435 (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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -869.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.374482 (E_RNA) where: Base-Base interactions energy: -605.166 where: short stacking energy: -259.465 Base-Backbone interact. energy: -2.338 local terms energy: -267.870312 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -76.921 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: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -866.173342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.173342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.954308 (E_RNA) where: Base-Base interactions energy: -604.083 where: short stacking energy: -243.350 Base-Backbone interact. energy: 1.533 local terms energy: -269.404165 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -68.832 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -830.614342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.614342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.788261 (E_RNA) where: Base-Base interactions energy: -579.262 where: short stacking energy: -236.269 Base-Backbone interact. energy: -0.866 local terms energy: -254.659879 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 4.174 (S_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: 423 Temperature: 0.900000 Total energy: -1150.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.359189 (E_RNA) where: Base-Base interactions energy: -807.514 where: short stacking energy: -335.101 Base-Backbone interact. energy: -1.324 local terms energy: -344.520351 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1109.699783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.699783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.389806 (E_RNA) where: Base-Base interactions energy: -775.605 where: short stacking energy: -328.691 Base-Backbone interact. energy: 1.172 local terms energy: -337.956640 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -97.558 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1071.155329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.155329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.557477 (E_RNA) where: Base-Base interactions energy: -760.760 where: short stacking energy: -329.259 Base-Backbone interact. energy: -1.305 local terms energy: -312.492394 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -90.009 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1073.418599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.418599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.052717 (E_RNA) where: Base-Base interactions energy: -747.987 where: short stacking energy: -312.524 Base-Backbone interact. energy: -0.281 local terms energy: -327.784717 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -91.666 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1040.142736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.142736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.532747 (E_RNA) where: Base-Base interactions energy: -736.490 where: short stacking energy: -298.981 Base-Backbone interact. energy: -0.795 local terms energy: -306.247950 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -94.719 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. 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: -952.960420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.960420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.999094 (E_RNA) where: Base-Base interactions energy: -667.563 where: short stacking energy: -282.673 Base-Backbone interact. energy: 1.678 local terms energy: -294.114308 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -88.276 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -898.676917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.676917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.506251 (E_RNA) where: Base-Base interactions energy: -629.305 where: short stacking energy: -256.232 Base-Backbone interact. energy: 0.146 local terms energy: -274.347094 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 4.829 (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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -909.079014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.079014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.286597 (E_RNA) where: Base-Base interactions energy: -637.017 where: short stacking energy: -259.858 Base-Backbone interact. energy: 0.882 local terms energy: -280.151379 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -65.355 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -78.428 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -857.451322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.451322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.837769 (E_RNA) where: Base-Base interactions energy: -604.409 where: short stacking energy: -239.890 Base-Backbone interact. energy: 5.678 local terms energy: -262.107275 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -854.459544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.459544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.172715 (E_RNA) where: Base-Base interactions energy: -593.490 where: short stacking energy: -255.852 Base-Backbone interact. energy: -0.049 local terms energy: -267.633541 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1145.736143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.736143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.133256 (E_RNA) where: Base-Base interactions energy: -803.777 where: short stacking energy: -332.442 Base-Backbone interact. energy: 2.148 local terms energy: -346.504472 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -76.043 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1104.753825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.753825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.534471 (E_RNA) where: Base-Base interactions energy: -761.432 where: short stacking energy: -307.904 Base-Backbone interact. energy: -1.094 local terms energy: -344.008656 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -100.071 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1093.481728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.481728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.601242 (E_RNA) where: Base-Base interactions energy: -784.542 where: short stacking energy: -334.235 Base-Backbone interact. energy: 1.401 local terms energy: -313.460043 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -98.678 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1060.416044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.416044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.698851 (E_RNA) where: Base-Base interactions energy: -745.415 where: short stacking energy: -322.440 Base-Backbone interact. energy: -1.694 local terms energy: -316.589847 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -94.992 Dist. restrs. and SS energy: 3.283 (S_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: 424 Temperature: 1.100000 Total energy: -1026.198080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.198080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.279778 (E_RNA) where: Base-Base interactions energy: -717.676 where: short stacking energy: -304.060 Base-Backbone interact. energy: -0.897 local terms energy: -308.706199 where: bonds (distance) C4'-P energy: -63.128 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -89.734 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -934.968125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.968125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.082885 (E_RNA) where: Base-Base interactions energy: -651.365 where: short stacking energy: -288.403 Base-Backbone interact. energy: 3.239 local terms energy: -294.957347 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -83.568 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -921.178968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.178968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.091535 (E_RNA) where: Base-Base interactions energy: -647.710 where: short stacking energy: -281.818 Base-Backbone interact. energy: -0.691 local terms energy: -280.690015 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -890.943256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.943256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.033759 (E_RNA) where: Base-Base interactions energy: -629.903 where: short stacking energy: -267.176 Base-Backbone interact. energy: -0.490 local terms energy: -267.640636 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -890.048696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.048696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.981733 (E_RNA) where: Base-Base interactions energy: -635.351 where: short stacking energy: -262.394 Base-Backbone interact. energy: -0.593 local terms energy: -259.037670 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -814.716282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.716282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.573544 (E_RNA) where: Base-Base interactions energy: -583.631 where: short stacking energy: -232.721 Base-Backbone interact. energy: 1.106 local terms energy: -241.048353 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 8.857 (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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1147.692573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.692573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.353888 (E_RNA) where: Base-Base interactions energy: -795.190 where: short stacking energy: -327.692 Base-Backbone interact. energy: -0.632 local terms energy: -354.531441 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -67.041 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -98.589 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1090.020514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.020514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.734553 (E_RNA) where: Base-Base interactions energy: -749.226 where: short stacking energy: -328.682 Base-Backbone interact. energy: -0.933 local terms energy: -342.575147 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1077.151569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.392496 (E_RNA) where: Base-Base interactions energy: -762.023 where: short stacking energy: -305.660 Base-Backbone interact. energy: -1.008 local terms energy: -315.361475 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -91.712 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1035.242277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.242277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.894853 (E_RNA) where: Base-Base interactions energy: -727.213 where: short stacking energy: -306.926 Base-Backbone interact. energy: 1.518 local terms energy: -310.199934 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -87.491 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1024.304888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.304888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.927610 (E_RNA) where: Base-Base interactions energy: -732.409 where: short stacking energy: -307.825 Base-Backbone interact. energy: 4.465 local terms energy: -299.983975 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -92.081 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -955.363448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.363448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.099430 (E_RNA) where: Base-Base interactions energy: -672.090 where: short stacking energy: -294.676 Base-Backbone interact. energy: 0.904 local terms energy: -287.913522 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -914.688811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.688811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.823129 (E_RNA) where: Base-Base interactions energy: -659.477 where: short stacking energy: -278.401 Base-Backbone interact. energy: 0.464 local terms energy: -267.809995 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -85.370 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -896.759510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.759510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.106222 (E_RNA) where: Base-Base interactions energy: -617.317 where: short stacking energy: -246.833 Base-Backbone interact. energy: -1.750 local terms energy: -282.038596 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -870.134986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.134986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.825871 (E_RNA) where: Base-Base interactions energy: -619.300 where: short stacking energy: -254.865 Base-Backbone interact. energy: 0.778 local terms energy: -256.304390 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -819.655668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.655668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.059999 (E_RNA) where: Base-Base interactions energy: -591.025 where: short stacking energy: -238.477 Base-Backbone interact. energy: 2.670 local terms energy: -235.704361 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1135.353426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.353426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.782521 (E_RNA) where: Base-Base interactions energy: -783.424 where: short stacking energy: -341.153 Base-Backbone interact. energy: -2.482 local terms energy: -351.876898 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -104.168 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1111.632661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.632661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.069476 (E_RNA) where: Base-Base interactions energy: -774.722 where: short stacking energy: -337.929 Base-Backbone interact. energy: -1.585 local terms energy: -336.762861 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -93.656 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1085.573611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.573611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.804642 (E_RNA) where: Base-Base interactions energy: -764.182 where: short stacking energy: -320.918 Base-Backbone interact. energy: 2.885 local terms energy: -327.506722 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -97.439 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1033.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.312520 (E_RNA) where: Base-Base interactions energy: -720.011 where: short stacking energy: -304.918 Base-Backbone interact. energy: -0.498 local terms energy: -313.803609 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1025.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.757619 (E_RNA) where: Base-Base interactions energy: -714.852 where: short stacking energy: -295.198 Base-Backbone interact. energy: 0.405 local terms energy: -314.310681 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -956.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.177211 (E_RNA) where: Base-Base interactions energy: -657.993 where: short stacking energy: -283.205 Base-Backbone interact. energy: -0.333 local terms energy: -304.851021 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -907.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.265284 (E_RNA) where: Base-Base interactions energy: -631.276 where: short stacking energy: -240.443 Base-Backbone interact. energy: -0.267 local terms energy: -285.721676 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -76.271 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: 426 Temperature: 1.250000 Total energy: -898.621447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.621447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.073785 (E_RNA) where: Base-Base interactions energy: -644.382 where: short stacking energy: -255.251 Base-Backbone interact. energy: 0.939 local terms energy: -258.630651 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -856.569129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.569129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.205241 (E_RNA) where: Base-Base interactions energy: -610.652 where: short stacking energy: -250.448 Base-Backbone interact. energy: -1.971 local terms energy: -248.581696 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -838.061031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.061031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.075738 (E_RNA) where: Base-Base interactions energy: -589.229 where: short stacking energy: -215.946 Base-Backbone interact. energy: -0.569 local terms energy: -255.277951 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 7.015 (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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1127.141404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.141404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.248807 (E_RNA) where: Base-Base interactions energy: -795.719 where: short stacking energy: -336.452 Base-Backbone interact. energy: -0.461 local terms energy: -333.069328 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1079.699154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.699154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.176720 (E_RNA) where: Base-Base interactions energy: -758.261 where: short stacking energy: -321.101 Base-Backbone interact. energy: -1.138 local terms energy: -321.777376 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1085.752227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.752227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.898561 (E_RNA) where: Base-Base interactions energy: -769.165 where: short stacking energy: -305.274 Base-Backbone interact. energy: -0.084 local terms energy: -318.649974 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -92.639 Dist. restrs. and SS energy: 2.146 (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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1057.895107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.895107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.263148 (E_RNA) where: Base-Base interactions energy: -736.504 where: short stacking energy: -301.250 Base-Backbone interact. energy: -0.557 local terms energy: -322.202301 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -82.912 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1040.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.497189 (E_RNA) where: Base-Base interactions energy: -735.894 where: short stacking energy: -308.771 Base-Backbone interact. energy: -0.893 local terms energy: -308.710182 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -70.459 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -90.915 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -952.810671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.417246 (E_RNA) where: Base-Base interactions energy: -654.714 where: short stacking energy: -280.280 Base-Backbone interact. energy: -0.644 local terms energy: -302.058376 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -85.063 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -930.408633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.408633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.198716 (E_RNA) where: Base-Base interactions energy: -648.553 where: short stacking energy: -290.122 Base-Backbone interact. energy: -1.035 local terms energy: -289.611519 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -884.320103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.320103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.909005 (E_RNA) where: Base-Base interactions energy: -618.865 where: short stacking energy: -275.490 Base-Backbone interact. energy: -1.067 local terms energy: -277.976334 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: 13.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -866.603880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.798250 (E_RNA) where: Base-Base interactions energy: -607.821 where: short stacking energy: -252.855 Base-Backbone interact. energy: 0.865 local terms energy: -263.842043 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -835.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.592913 (E_RNA) where: Base-Base interactions energy: -592.682 where: short stacking energy: -246.756 Base-Backbone interact. energy: 2.613 local terms energy: -254.523808 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1128.126767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.126767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.067038 (E_RNA) where: Base-Base interactions energy: -796.230 where: short stacking energy: -336.153 Base-Backbone interact. energy: -0.142 local terms energy: -333.695819 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -100.000 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1101.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.896750 (E_RNA) where: Base-Base interactions energy: -782.270 where: short stacking energy: -339.717 Base-Backbone interact. energy: 1.089 local terms energy: -322.714960 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -99.632 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1104.298970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.298970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.335140 (E_RNA) where: Base-Base interactions energy: -770.064 where: short stacking energy: -325.508 Base-Backbone interact. energy: -0.971 local terms energy: -335.300723 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1047.156392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.156392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.044857 (E_RNA) where: Base-Base interactions energy: -713.901 where: short stacking energy: -314.522 Base-Backbone interact. energy: -2.527 local terms energy: -332.617472 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: 1.888 (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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1016.998150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.998150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.235696 (E_RNA) where: Base-Base interactions energy: -722.169 where: short stacking energy: -294.297 Base-Backbone interact. energy: -0.212 local terms energy: -297.855186 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -81.430 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -940.756495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.756495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.758889 (E_RNA) where: Base-Base interactions energy: -657.719 where: short stacking energy: -256.871 Base-Backbone interact. energy: -0.270 local terms energy: -286.770349 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -903.913564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.913564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.813786 (E_RNA) where: Base-Base interactions energy: -638.530 where: short stacking energy: -259.273 Base-Backbone interact. energy: -0.679 local terms energy: -268.604631 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -74.814 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -907.979375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.979375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.593357 (E_RNA) where: Base-Base interactions energy: -644.327 where: short stacking energy: -269.653 Base-Backbone interact. energy: 2.149 local terms energy: -269.415564 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 3.614 (S_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: 428 Temperature: 1.300000 Total energy: -894.562631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.562631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.935927 (E_RNA) where: Base-Base interactions energy: -636.656 where: short stacking energy: -265.499 Base-Backbone interact. energy: -0.172 local terms energy: -260.107552 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -70.483 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -809.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.087168 (E_RNA) where: Base-Base interactions energy: -569.391 where: short stacking energy: -241.616 Base-Backbone interact. energy: -1.325 local terms energy: -249.370902 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -66.235 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1136.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.498352 (E_RNA) where: Base-Base interactions energy: -791.359 where: short stacking energy: -333.975 Base-Backbone interact. energy: -1.219 local terms energy: -344.920461 where: bonds (distance) C4'-P energy: -66.234 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -100.796 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1107.740535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.740535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.048572 (E_RNA) where: Base-Base interactions energy: -779.739 where: short stacking energy: -324.266 Base-Backbone interact. energy: 3.371 local terms energy: -334.680154 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -58.093 tors. eta vs tors. theta energy: -91.191 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1091.570805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.570805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.582200 (E_RNA) where: Base-Base interactions energy: -767.473 where: short stacking energy: -316.732 Base-Backbone interact. energy: -1.328 local terms energy: -325.781136 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -98.266 Dist. restrs. and SS energy: 3.011 (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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1050.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.441766 (E_RNA) where: Base-Base interactions energy: -743.838 where: short stacking energy: -320.653 Base-Backbone interact. energy: 1.083 local terms energy: -307.685893 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -95.149 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1031.650428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.650428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.420611 (E_RNA) where: Base-Base interactions energy: -718.822 where: short stacking energy: -301.552 Base-Backbone interact. energy: -1.925 local terms energy: -313.673374 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -96.428 Dist. restrs. and SS energy: 2.770 (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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -939.868656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.868656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.296210 (E_RNA) where: Base-Base interactions energy: -681.611 where: short stacking energy: -283.946 Base-Backbone interact. energy: -0.351 local terms energy: -265.333968 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -79.170 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -935.057943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.057943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.016986 (E_RNA) where: Base-Base interactions energy: -649.148 where: short stacking energy: -273.875 Base-Backbone interact. energy: 1.736 local terms energy: -293.605148 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -891.923659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.923659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.785006 (E_RNA) where: Base-Base interactions energy: -627.907 where: short stacking energy: -251.423 Base-Backbone interact. energy: -1.474 local terms energy: -267.403439 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -862.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.572999 (E_RNA) where: Base-Base interactions energy: -608.598 where: short stacking energy: -241.214 Base-Backbone interact. energy: -1.430 local terms energy: -261.545088 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -69.003 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -814.446648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.446648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.351078 (E_RNA) where: Base-Base interactions energy: -580.864 where: short stacking energy: -228.692 Base-Backbone interact. energy: -0.691 local terms energy: -237.796355 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1137.756826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.756826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.442986 (E_RNA) where: Base-Base interactions energy: -784.391 where: short stacking energy: -342.716 Base-Backbone interact. energy: -0.489 local terms energy: -356.562999 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -74.163 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -101.579 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1123.811196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.811196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.293040 (E_RNA) where: Base-Base interactions energy: -797.076 where: short stacking energy: -328.724 Base-Backbone interact. energy: 0.496 local terms energy: -328.712637 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1096.984448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.984448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.200009 (E_RNA) where: Base-Base interactions energy: -770.968 where: short stacking energy: -322.731 Base-Backbone interact. energy: -0.915 local terms energy: -327.316883 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -95.120 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1074.073649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.522740 (E_RNA) where: Base-Base interactions energy: -759.140 where: short stacking energy: -317.173 Base-Backbone interact. energy: -0.672 local terms energy: -314.710958 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -93.291 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1032.406279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.406279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.066352 (E_RNA) where: Base-Base interactions energy: -710.692 where: short stacking energy: -307.077 Base-Backbone interact. energy: -0.620 local terms energy: -323.754847 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -54.695 tors. eta vs tors. theta energy: -91.264 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -934.366830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.366830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.030278 (E_RNA) where: Base-Base interactions energy: -654.693 where: short stacking energy: -262.323 Base-Backbone interact. energy: 3.283 local terms energy: -290.620034 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -937.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.819096 (E_RNA) where: Base-Base interactions energy: -692.139 where: short stacking energy: -280.762 Base-Backbone interact. energy: -0.722 local terms energy: -245.958241 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -914.290621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.290621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.321729 (E_RNA) where: Base-Base interactions energy: -651.255 where: short stacking energy: -270.670 Base-Backbone interact. energy: 3.191 local terms energy: -277.257267 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -883.435788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.435788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.706210 (E_RNA) where: Base-Base interactions energy: -619.495 where: short stacking energy: -258.533 Base-Backbone interact. energy: 1.015 local terms energy: -271.226852 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -777.085666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.085666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.970638 (E_RNA) where: Base-Base interactions energy: -552.491 where: short stacking energy: -214.871 Base-Backbone interact. energy: 6.414 local terms energy: -243.893581 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1137.221938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.221938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.907742 (E_RNA) where: Base-Base interactions energy: -794.953 where: short stacking energy: -335.399 Base-Backbone interact. energy: -0.251 local terms energy: -345.703731 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -96.099 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1119.561959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.561959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.318605 (E_RNA) where: Base-Base interactions energy: -792.201 where: short stacking energy: -330.476 Base-Backbone interact. energy: -1.418 local terms energy: -326.699495 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -93.954 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1086.614455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.614455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.195503 (E_RNA) where: Base-Base interactions energy: -768.370 where: short stacking energy: -312.747 Base-Backbone interact. energy: -0.557 local terms energy: -321.268361 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1073.824010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.824010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.147025 (E_RNA) where: Base-Base interactions energy: -754.692 where: short stacking energy: -309.217 Base-Backbone interact. energy: -0.531 local terms energy: -321.924216 where: bonds (distance) C4'-P energy: -65.291 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -90.640 Dist. restrs. and SS energy: 3.323 (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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1016.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.818579 (E_RNA) where: Base-Base interactions energy: -699.900 where: short stacking energy: -304.486 Base-Backbone interact. energy: -1.767 local terms energy: -317.151174 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -995.664636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.664636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.948011 (E_RNA) where: Base-Base interactions energy: -694.538 where: short stacking energy: -293.547 Base-Backbone interact. energy: 1.654 local terms energy: -304.064092 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -937.062830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.062830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.185653 (E_RNA) where: Base-Base interactions energy: -659.596 where: short stacking energy: -284.406 Base-Backbone interact. energy: 1.780 local terms energy: -287.369619 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -89.807 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -907.143137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.143137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.602174 (E_RNA) where: Base-Base interactions energy: -633.864 where: short stacking energy: -266.960 Base-Backbone interact. energy: 1.090 local terms energy: -280.827684 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 6.459 (S_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: 431 Temperature: 1.300000 Total energy: -870.859664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.859664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.942971 (E_RNA) where: Base-Base interactions energy: -611.242 where: short stacking energy: -271.703 Base-Backbone interact. energy: -0.499 local terms energy: -266.201938 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 7.083 (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: 431 Temperature: 1.350000 Total energy: -860.294835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.294835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.916881 (E_RNA) where: Base-Base interactions energy: -617.098 where: short stacking energy: -258.104 Base-Backbone interact. energy: -1.139 local terms energy: -247.679615 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -79.334 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1131.300556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.300556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.603572 (E_RNA) where: Base-Base interactions energy: -799.702 where: short stacking energy: -336.956 Base-Backbone interact. energy: -2.350 local terms energy: -331.552263 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1125.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.880324 (E_RNA) where: Base-Base interactions energy: -779.051 where: short stacking energy: -323.087 Base-Backbone interact. energy: 0.040 local terms energy: -347.868971 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -103.714 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1085.995942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.995942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.973985 (E_RNA) where: Base-Base interactions energy: -757.601 where: short stacking energy: -311.963 Base-Backbone interact. energy: -0.854 local terms energy: -331.519014 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: 3.978 (S_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: 432 Temperature: 1.050000 Total energy: -1074.026563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.026563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.453787 (E_RNA) where: Base-Base interactions energy: -755.008 where: short stacking energy: -308.702 Base-Backbone interact. energy: 1.373 local terms energy: -323.819294 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -95.204 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1006.174612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.174612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.151436 (E_RNA) where: Base-Base interactions energy: -703.924 where: short stacking energy: -295.229 Base-Backbone interact. energy: -1.777 local terms energy: -303.450830 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 2.977 (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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -984.287765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.287765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.156037 (E_RNA) where: Base-Base interactions energy: -700.196 where: short stacking energy: -301.566 Base-Backbone interact. energy: 2.123 local terms energy: -288.083036 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -925.934095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.934095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.215674 (E_RNA) where: Base-Base interactions energy: -636.635 where: short stacking energy: -276.364 Base-Backbone interact. energy: -2.077 local terms energy: -292.502964 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -85.136 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -870.934292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.934292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.720268 (E_RNA) where: Base-Base interactions energy: -612.108 where: short stacking energy: -262.943 Base-Backbone interact. energy: -2.695 local terms energy: -266.917414 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -65.441 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -905.748033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.748033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.623087 (E_RNA) where: Base-Base interactions energy: -634.385 where: short stacking energy: -264.567 Base-Backbone interact. energy: -0.406 local terms energy: -276.831584 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -830.282814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.282814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.611584 (E_RNA) where: Base-Base interactions energy: -591.524 where: short stacking energy: -254.360 Base-Backbone interact. energy: -0.703 local terms energy: -245.385098 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1129.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.577831 (E_RNA) where: Base-Base interactions energy: -782.072 where: short stacking energy: -323.724 Base-Backbone interact. energy: 2.697 local terms energy: -353.203669 where: bonds (distance) C4'-P energy: -69.625 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: 2.910 (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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1131.356253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.356253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.949368 (E_RNA) where: Base-Base interactions energy: -784.671 where: short stacking energy: -339.161 Base-Backbone interact. energy: -0.683 local terms energy: -349.595757 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -103.686 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1086.547246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.547246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.844076 (E_RNA) where: Base-Base interactions energy: -769.362 where: short stacking energy: -312.523 Base-Backbone interact. energy: 0.775 local terms energy: -319.257602 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1027.617730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.617730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.517367 (E_RNA) where: Base-Base interactions energy: -725.477 where: short stacking energy: -300.111 Base-Backbone interact. energy: -0.736 local terms energy: -302.304501 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -87.502 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1039.305488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.305488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.713726 (E_RNA) where: Base-Base interactions energy: -725.139 where: short stacking energy: -310.024 Base-Backbone interact. energy: -1.724 local terms energy: -314.850573 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -96.377 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -993.637364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.637364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.632700 (E_RNA) where: Base-Base interactions energy: -707.140 where: short stacking energy: -289.717 Base-Backbone interact. energy: 1.162 local terms energy: -288.654819 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -907.888202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.888202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.663295 (E_RNA) where: Base-Base interactions energy: -635.750 where: short stacking energy: -274.198 Base-Backbone interact. energy: -0.240 local terms energy: -283.674042 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -74.344 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -955.722073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.722073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.322019 (E_RNA) where: Base-Base interactions energy: -679.974 where: short stacking energy: -272.240 Base-Backbone interact. energy: -0.293 local terms energy: -279.054523 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -851.197434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.197434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.028718 (E_RNA) where: Base-Base interactions energy: -605.400 where: short stacking energy: -259.277 Base-Backbone interact. energy: -2.132 local terms energy: -247.496945 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -837.477241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.477241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.725290 (E_RNA) where: Base-Base interactions energy: -585.670 where: short stacking energy: -250.904 Base-Backbone interact. energy: 0.843 local terms energy: -260.898154 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: 8.248 (S_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: 434 Temperature: 0.900000 Total energy: -1134.450379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.450379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.664384 (E_RNA) where: Base-Base interactions energy: -801.701 where: short stacking energy: -337.484 Base-Backbone interact. energy: 3.348 local terms energy: -339.311228 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1113.097209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.097209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.930850 (E_RNA) where: Base-Base interactions energy: -772.696 where: short stacking energy: -326.076 Base-Backbone interact. energy: -0.643 local terms energy: -342.591386 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -58.349 tors. eta vs tors. theta energy: -105.782 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1089.896457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.896457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.453095 (E_RNA) where: Base-Base interactions energy: -765.688 where: short stacking energy: -321.493 Base-Backbone interact. energy: -0.473 local terms energy: -326.292338 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -89.149 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1047.015770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.015770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.746792 (E_RNA) where: Base-Base interactions energy: -752.817 where: short stacking energy: -323.640 Base-Backbone interact. energy: -0.983 local terms energy: -297.946796 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -98.319 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: 434 Temperature: 1.100000 Total energy: -1031.431677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.431677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.917837 (E_RNA) where: Base-Base interactions energy: -728.021 where: short stacking energy: -311.314 Base-Backbone interact. energy: -0.451 local terms energy: -306.445726 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -977.407019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.407019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.468309 (E_RNA) where: Base-Base interactions energy: -691.011 where: short stacking energy: -292.425 Base-Backbone interact. energy: -0.308 local terms energy: -292.149741 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -974.110505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.110505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.996407 (E_RNA) where: Base-Base interactions energy: -685.654 where: short stacking energy: -272.804 Base-Backbone interact. energy: 0.621 local terms energy: -290.963692 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -83.643 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -886.012316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.012316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.825996 (E_RNA) where: Base-Base interactions energy: -635.311 where: short stacking energy: -273.078 Base-Backbone interact. energy: -0.499 local terms energy: -262.015940 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -73.682 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -832.735925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.120739 (E_RNA) where: Base-Base interactions energy: -601.498 where: short stacking energy: -240.443 Base-Backbone interact. energy: 3.240 local terms energy: -240.862800 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 6.385 (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: 434 Temperature: 1.350000 Total energy: -843.274083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.274083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.954123 (E_RNA) where: Base-Base interactions energy: -613.016 where: short stacking energy: -231.180 Base-Backbone interact. energy: -1.698 local terms energy: -234.239734 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1120.745745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.745745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.362115 (E_RNA) where: Base-Base interactions energy: -770.924 where: short stacking energy: -330.791 Base-Backbone interact. energy: -3.869 local terms energy: -349.568803 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -101.947 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1109.277430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.277430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.842186 (E_RNA) where: Base-Base interactions energy: -786.559 where: short stacking energy: -349.811 Base-Backbone interact. energy: 0.188 local terms energy: -326.471640 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -74.864 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1081.022840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.022840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.583964 (E_RNA) where: Base-Base interactions energy: -762.811 where: short stacking energy: -311.431 Base-Backbone interact. energy: -1.343 local terms energy: -319.429920 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -92.382 Dist. restrs. and SS energy: 2.561 (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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1054.791033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.791033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.736784 (E_RNA) where: Base-Base interactions energy: -741.659 where: short stacking energy: -306.250 Base-Backbone interact. energy: -0.837 local terms energy: -320.240723 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -92.015 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1032.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.434502 (E_RNA) where: Base-Base interactions energy: -710.447 where: short stacking energy: -308.360 Base-Backbone interact. energy: 0.187 local terms energy: -323.174500 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -91.106 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -976.358379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.358379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.178559 (E_RNA) where: Base-Base interactions energy: -693.360 where: short stacking energy: -277.942 Base-Backbone interact. energy: -0.280 local terms energy: -283.538165 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -78.689 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -966.240468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.240468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.729996 (E_RNA) where: Base-Base interactions energy: -691.871 where: short stacking energy: -285.373 Base-Backbone interact. energy: -0.688 local terms energy: -277.170703 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -895.607406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.607406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.764470 (E_RNA) where: Base-Base interactions energy: -639.048 where: short stacking energy: -261.140 Base-Backbone interact. energy: -1.475 local terms energy: -259.242056 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -69.320 Dist. restrs. and SS energy: 4.157 (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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -849.998555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.998555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.012405 (E_RNA) where: Base-Base interactions energy: -624.245 where: short stacking energy: -260.448 Base-Backbone interact. energy: -1.173 local terms energy: -236.594267 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -70.666 Dist. restrs. and SS energy: 12.014 (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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -836.486062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.486062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.637388 (E_RNA) where: Base-Base interactions energy: -586.192 where: short stacking energy: -247.424 Base-Backbone interact. energy: -2.343 local terms energy: -257.102082 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1139.850429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.850429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.889102 (E_RNA) where: Base-Base interactions energy: -797.230 where: short stacking energy: -344.100 Base-Backbone interact. energy: 0.042 local terms energy: -345.701035 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -102.518 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1111.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.183134 (E_RNA) where: Base-Base interactions energy: -776.282 where: short stacking energy: -334.692 Base-Backbone interact. energy: -1.245 local terms energy: -335.655749 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -94.579 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1066.443581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.443581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.994462 (E_RNA) where: Base-Base interactions energy: -767.647 where: short stacking energy: -321.740 Base-Backbone interact. energy: -0.873 local terms energy: -298.473946 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -83.869 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1018.509687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.509687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.763102 (E_RNA) where: Base-Base interactions energy: -713.801 where: short stacking energy: -285.376 Base-Backbone interact. energy: -1.779 local terms energy: -306.182524 where: bonds (distance) C4'-P energy: -63.405 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -84.342 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1018.534522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.534522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.646334 (E_RNA) where: Base-Base interactions energy: -713.761 where: short stacking energy: -294.548 Base-Backbone interact. energy: 1.391 local terms energy: -307.276716 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -965.924533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.924533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.566950 (E_RNA) where: Base-Base interactions energy: -677.225 where: short stacking energy: -275.360 Base-Backbone interact. energy: 2.052 local terms energy: -292.393794 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 1.642 (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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -995.205840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.205840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.361942 (E_RNA) where: Base-Base interactions energy: -694.412 where: short stacking energy: -283.958 Base-Backbone interact. energy: 0.618 local terms energy: -303.567569 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -81.526 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -855.075155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.075155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.768433 (E_RNA) where: Base-Base interactions energy: -592.523 where: short stacking energy: -246.367 Base-Backbone interact. energy: 2.397 local terms energy: -270.643135 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -884.040652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.040652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.312424 (E_RNA) where: Base-Base interactions energy: -630.495 where: short stacking energy: -248.486 Base-Backbone interact. energy: -0.621 local terms energy: -254.196672 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -858.808920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.808920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.158727 (E_RNA) where: Base-Base interactions energy: -606.546 where: short stacking energy: -251.503 Base-Backbone interact. energy: 3.587 local terms energy: -263.199976 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -77.822 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1130.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.554970 (E_RNA) where: Base-Base interactions energy: -793.132 where: short stacking energy: -341.306 Base-Backbone interact. energy: -0.559 local terms energy: -339.863657 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -101.146 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1112.867800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.867800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.358566 (E_RNA) where: Base-Base interactions energy: -772.183 where: short stacking energy: -336.707 Base-Backbone interact. energy: 0.049 local terms energy: -341.225438 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -103.022 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1083.261984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.742857 (E_RNA) where: Base-Base interactions energy: -763.720 where: short stacking energy: -313.529 Base-Backbone interact. energy: -1.869 local terms energy: -320.153757 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: 2.481 (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: 437 Temperature: 1.050000 Total energy: -1032.155260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.155260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.783287 (E_RNA) where: Base-Base interactions energy: -719.407 where: short stacking energy: -305.577 Base-Backbone interact. energy: -0.641 local terms energy: -314.735654 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1015.867009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.867009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.578030 (E_RNA) where: Base-Base interactions energy: -706.541 where: short stacking energy: -304.604 Base-Backbone interact. energy: -1.241 local terms energy: -315.795366 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -93.912 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -969.123350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.123350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.251575 (E_RNA) where: Base-Base interactions energy: -666.396 where: short stacking energy: -288.930 Base-Backbone interact. energy: -1.119 local terms energy: -304.737448 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -930.065206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.065206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.807122 (E_RNA) where: Base-Base interactions energy: -636.442 where: short stacking energy: -261.120 Base-Backbone interact. energy: -0.617 local terms energy: -296.747485 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -89.109 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. 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: -952.967986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.967986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.335704 (E_RNA) where: Base-Base interactions energy: -681.381 where: short stacking energy: -286.268 Base-Backbone interact. energy: 5.372 local terms energy: -279.326820 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -77.157 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -813.858954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.858954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.394654 (E_RNA) where: Base-Base interactions energy: -596.504 where: short stacking energy: -235.388 Base-Backbone interact. energy: -0.851 local terms energy: -221.038964 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. 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: -858.004714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.004714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.067886 (E_RNA) where: Base-Base interactions energy: -591.310 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.321 local terms energy: -277.437722 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: 11.063 (S_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: 438 Temperature: 0.900000 Total energy: -1101.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.146501 (E_RNA) where: Base-Base interactions energy: -769.765 where: short stacking energy: -339.385 Base-Backbone interact. energy: -0.566 local terms energy: -333.816142 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -101.775 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1107.688656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.688656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.284478 (E_RNA) where: Base-Base interactions energy: -766.313 where: short stacking energy: -335.288 Base-Backbone interact. energy: -0.861 local terms energy: -342.110437 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -105.028 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1061.492015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.492015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.788284 (E_RNA) where: Base-Base interactions energy: -737.736 where: short stacking energy: -287.576 Base-Backbone interact. energy: -0.942 local terms energy: -325.110024 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -90.151 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1050.014562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.140328 (E_RNA) where: Base-Base interactions energy: -732.900 where: short stacking energy: -314.210 Base-Backbone interact. energy: 0.194 local terms energy: -320.434073 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 3.126 (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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -993.528559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.528559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.279676 (E_RNA) where: Base-Base interactions energy: -692.901 where: short stacking energy: -302.139 Base-Backbone interact. energy: 0.350 local terms energy: -302.728276 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -92.405 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -988.418424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.418424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.258433 (E_RNA) where: Base-Base interactions energy: -706.940 where: short stacking energy: -297.110 Base-Backbone interact. energy: 0.798 local terms energy: -284.115894 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -951.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.320764 (E_RNA) where: Base-Base interactions energy: -684.386 where: short stacking energy: -297.696 Base-Backbone interact. energy: 0.806 local terms energy: -269.740113 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -83.911 Dist. restrs. and SS energy: 2.135 (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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -919.124356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.124356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.542705 (E_RNA) where: Base-Base interactions energy: -642.030 where: short stacking energy: -258.177 Base-Backbone interact. energy: -1.041 local terms energy: -280.472074 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 4.418 (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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -860.526070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.526070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.369545 (E_RNA) where: Base-Base interactions energy: -612.762 where: short stacking energy: -261.467 Base-Backbone interact. energy: -0.930 local terms energy: -254.677535 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -803.597355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.597355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.094774 (E_RNA) where: Base-Base interactions energy: -580.779 where: short stacking energy: -247.918 Base-Backbone interact. energy: -3.800 local terms energy: -230.516401 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1126.185547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.185547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.687041 (E_RNA) where: Base-Base interactions energy: -787.313 where: short stacking energy: -335.165 Base-Backbone interact. energy: -3.253 local terms energy: -338.120982 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -96.945 Dist. restrs. and SS energy: 2.501 (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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1113.972107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.972107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.547513 (E_RNA) where: Base-Base interactions energy: -780.988 where: short stacking energy: -337.213 Base-Backbone interact. energy: -0.638 local terms energy: -332.921757 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1079.044018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.044018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.372816 (E_RNA) where: Base-Base interactions energy: -756.371 where: short stacking energy: -326.891 Base-Backbone interact. energy: -1.031 local terms energy: -323.970340 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -94.545 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1055.084733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.084733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.899405 (E_RNA) where: Base-Base interactions energy: -751.433 where: short stacking energy: -301.547 Base-Backbone interact. energy: -1.212 local terms energy: -304.254517 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -91.199 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1005.698861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.698861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.975550 (E_RNA) where: Base-Base interactions energy: -699.719 where: short stacking energy: -293.724 Base-Backbone interact. energy: -0.492 local terms energy: -308.764802 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: 3.277 (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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -986.673140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.673140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.957256 (E_RNA) where: Base-Base interactions energy: -707.381 where: short stacking energy: -289.011 Base-Backbone interact. energy: -1.003 local terms energy: -278.573178 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -85.079 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -963.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.983271 (E_RNA) where: Base-Base interactions energy: -687.472 where: short stacking energy: -301.139 Base-Backbone interact. energy: 2.227 local terms energy: -287.738531 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -950.522364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.522364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.576451 (E_RNA) where: Base-Base interactions energy: -674.253 where: short stacking energy: -291.687 Base-Backbone interact. energy: -0.439 local terms energy: -282.884510 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -85.498 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -812.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.703022 (E_RNA) where: Base-Base interactions energy: -570.547 where: short stacking energy: -246.588 Base-Backbone interact. energy: 0.506 local terms energy: -257.661980 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -68.180 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -803.942829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.942829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.779093 (E_RNA) where: Base-Base interactions energy: -540.689 where: short stacking energy: -230.196 Base-Backbone interact. energy: 0.120 local terms energy: -267.210119 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1131.173035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.173035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.180467 (E_RNA) where: Base-Base interactions energy: -792.073 where: short stacking energy: -314.053 Base-Backbone interact. energy: -2.053 local terms energy: -339.054329 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -94.776 Dist. restrs. and SS energy: 2.007 (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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1099.017902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.017902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.666517 (E_RNA) where: Base-Base interactions energy: -764.049 where: short stacking energy: -319.150 Base-Backbone interact. energy: -1.164 local terms energy: -336.453573 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1070.342503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.342503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.697478 (E_RNA) where: Base-Base interactions energy: -774.470 where: short stacking energy: -334.128 Base-Backbone interact. energy: -0.230 local terms energy: -297.997919 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -96.027 Dist. restrs. and SS energy: 2.355 (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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1038.134643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.134643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.763097 (E_RNA) where: Base-Base interactions energy: -739.345 where: short stacking energy: -313.612 Base-Backbone interact. energy: -0.466 local terms energy: -298.951290 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -94.957 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -986.101063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.101063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.842957 (E_RNA) where: Base-Base interactions energy: -667.545 where: short stacking energy: -291.267 Base-Backbone interact. energy: -0.807 local terms energy: -320.490894 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -989.941504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.941504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.901577 (E_RNA) where: Base-Base interactions energy: -717.040 where: short stacking energy: -301.311 Base-Backbone interact. energy: -1.226 local terms energy: -273.635533 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -92.942 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -969.319094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.319094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.406332 (E_RNA) where: Base-Base interactions energy: -691.938 where: short stacking energy: -281.613 Base-Backbone interact. energy: -0.181 local terms energy: -278.286902 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -82.079 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -900.860058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.860058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.535157 (E_RNA) where: Base-Base interactions energy: -627.067 where: short stacking energy: -258.166 Base-Backbone interact. energy: -0.814 local terms energy: -278.654017 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -821.034082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.034082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.330596 (E_RNA) where: Base-Base interactions energy: -578.547 where: short stacking energy: -225.884 Base-Backbone interact. energy: 0.188 local terms energy: -246.972027 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -59.533 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -775.390100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.390100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.312963 (E_RNA) where: Base-Base interactions energy: -559.456 where: short stacking energy: -237.028 Base-Backbone interact. energy: -0.626 local terms energy: -226.230523 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1157.512851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.512851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.934961 (E_RNA) where: Base-Base interactions energy: -808.740 where: short stacking energy: -336.989 Base-Backbone interact. energy: -1.506 local terms energy: -349.688822 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -68.289 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -101.359 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1099.165791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.165791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.940313 (E_RNA) where: Base-Base interactions energy: -775.387 where: short stacking energy: -321.419 Base-Backbone interact. energy: 0.497 local terms energy: -327.050254 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -98.451 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1074.825108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.825108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.391572 (E_RNA) where: Base-Base interactions energy: -744.500 where: short stacking energy: -320.031 Base-Backbone interact. energy: -1.141 local terms energy: -331.749981 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1040.289399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.974265 (E_RNA) where: Base-Base interactions energy: -731.628 where: short stacking energy: -305.123 Base-Backbone interact. energy: -0.330 local terms energy: -312.017068 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1012.590063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.590063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.603478 (E_RNA) where: Base-Base interactions energy: -694.291 where: short stacking energy: -301.733 Base-Backbone interact. energy: -1.090 local terms energy: -318.222436 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -94.685 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -998.867102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.867102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.289020 (E_RNA) where: Base-Base interactions energy: -707.668 where: short stacking energy: -295.439 Base-Backbone interact. energy: -1.258 local terms energy: -291.362914 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -970.203719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.203719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.910298 (E_RNA) where: Base-Base interactions energy: -670.490 where: short stacking energy: -270.356 Base-Backbone interact. energy: -0.218 local terms energy: -300.201557 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -81.861 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -834.616323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.616323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.314610 (E_RNA) where: Base-Base interactions energy: -587.034 where: short stacking energy: -236.419 Base-Backbone interact. energy: -2.131 local terms energy: -248.149488 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -873.765938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.765938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.603546 (E_RNA) where: Base-Base interactions energy: -613.028 where: short stacking energy: -253.669 Base-Backbone interact. energy: -0.089 local terms energy: -262.486677 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -780.391526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.391526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.687995 (E_RNA) where: Base-Base interactions energy: -543.622 where: short stacking energy: -225.012 Base-Backbone interact. energy: -0.873 local terms energy: -251.192462 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -68.118 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1138.192736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.192736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.792420 (E_RNA) where: Base-Base interactions energy: -795.526 where: short stacking energy: -347.666 Base-Backbone interact. energy: -0.767 local terms energy: -344.499258 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -101.925 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1132.256305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.256305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.603458 (E_RNA) where: Base-Base interactions energy: -797.017 where: short stacking energy: -323.681 Base-Backbone interact. energy: -0.884 local terms energy: -336.701601 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -100.285 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1054.297367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.297367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.428025 (E_RNA) where: Base-Base interactions energy: -748.570 where: short stacking energy: -319.296 Base-Backbone interact. energy: 0.125 local terms energy: -309.982852 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -94.336 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1045.524602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.524602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.372381 (E_RNA) where: Base-Base interactions energy: -738.969 where: short stacking energy: -299.292 Base-Backbone interact. energy: -1.407 local terms energy: -305.996219 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1020.436822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.436822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.400888 (E_RNA) where: Base-Base interactions energy: -728.712 where: short stacking energy: -302.449 Base-Backbone interact. energy: -2.667 local terms energy: -290.021612 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -84.417 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1013.204784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.204784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.269598 (E_RNA) where: Base-Base interactions energy: -713.558 where: short stacking energy: -304.184 Base-Backbone interact. energy: -2.302 local terms energy: -300.410405 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -969.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.980795 (E_RNA) where: Base-Base interactions energy: -673.942 where: short stacking energy: -294.500 Base-Backbone interact. energy: -0.168 local terms energy: -298.871714 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -89.879 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -873.443856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.443856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.561786 (E_RNA) where: Base-Base interactions energy: -627.557 where: short stacking energy: -273.759 Base-Backbone interact. energy: -0.097 local terms energy: -249.907692 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -881.123742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.123742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.017433 (E_RNA) where: Base-Base interactions energy: -626.538 where: short stacking energy: -253.238 Base-Backbone interact. energy: -0.721 local terms energy: -261.759299 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 7.894 (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: 442 Temperature: 1.350000 Total energy: -767.871416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.871416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.630572 (E_RNA) where: Base-Base interactions energy: -561.383 where: short stacking energy: -238.044 Base-Backbone interact. energy: -0.483 local terms energy: -218.764295 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 12.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1132.331752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.331752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.699988 (E_RNA) where: Base-Base interactions energy: -788.875 where: short stacking energy: -339.125 Base-Backbone interact. energy: -2.359 local terms energy: -343.466091 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -100.648 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1112.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.481536 (E_RNA) where: Base-Base interactions energy: -791.107 where: short stacking energy: -319.641 Base-Backbone interact. energy: -1.500 local terms energy: -320.875259 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -72.045 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -98.036 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1064.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.473630 (E_RNA) where: Base-Base interactions energy: -731.346 where: short stacking energy: -310.595 Base-Backbone interact. energy: -0.755 local terms energy: -339.372303 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -96.061 Dist. restrs. and SS energy: 6.645 (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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1054.368793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.368793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.487956 (E_RNA) where: Base-Base interactions energy: -731.672 where: short stacking energy: -322.510 Base-Backbone interact. energy: -0.574 local terms energy: -325.241989 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -99.428 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1012.226241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.226241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.071048 (E_RNA) where: Base-Base interactions energy: -713.524 where: short stacking energy: -295.499 Base-Backbone interact. energy: -1.487 local terms energy: -298.059606 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -70.041 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -981.218064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.218064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.112862 (E_RNA) where: Base-Base interactions energy: -704.870 where: short stacking energy: -284.780 Base-Backbone interact. energy: -0.209 local terms energy: -280.034029 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -977.917804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.917804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.849236 (E_RNA) where: Base-Base interactions energy: -692.686 where: short stacking energy: -298.670 Base-Backbone interact. energy: -1.368 local terms energy: -285.795078 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -87.090 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: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -868.303847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.303847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.462298 (E_RNA) where: Base-Base interactions energy: -587.079 where: short stacking energy: -256.245 Base-Backbone interact. energy: 0.863 local terms energy: -289.246187 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -80.457 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -893.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.019213 (E_RNA) where: Base-Base interactions energy: -657.367 where: short stacking energy: -256.527 Base-Backbone interact. energy: 3.051 local terms energy: -242.703250 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -884.179341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.179341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.534513 (E_RNA) where: Base-Base interactions energy: -648.229 where: short stacking energy: -258.375 Base-Backbone interact. energy: -0.707 local terms energy: -239.598489 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: 4.355 (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: 444 Temperature: 0.900000 Total energy: -1138.083056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.083056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.832324 (E_RNA) where: Base-Base interactions energy: -808.873 where: short stacking energy: -320.106 Base-Backbone interact. energy: -1.506 local terms energy: -328.453234 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -90.955 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1119.387526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.387526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.442115 (E_RNA) where: Base-Base interactions energy: -799.098 where: short stacking energy: -341.421 Base-Backbone interact. energy: -1.182 local terms energy: -322.161909 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -100.631 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1067.712475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.712475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.760182 (E_RNA) where: Base-Base interactions energy: -747.027 where: short stacking energy: -314.638 Base-Backbone interact. energy: -1.021 local terms energy: -321.711622 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -98.130 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1033.180462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.180462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.702881 (E_RNA) where: Base-Base interactions energy: -707.056 where: short stacking energy: -309.578 Base-Backbone interact. energy: -0.087 local terms energy: -327.560273 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -97.570 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1031.266228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.266228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.144062 (E_RNA) where: Base-Base interactions energy: -719.126 where: short stacking energy: -292.881 Base-Backbone interact. energy: -0.833 local terms energy: -313.184923 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -87.510 Dist. restrs. and SS energy: 1.878 (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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -984.082031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.082031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.217658 (E_RNA) where: Base-Base interactions energy: -697.002 where: short stacking energy: -299.049 Base-Backbone interact. energy: -0.724 local terms energy: -291.491189 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -965.473636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.473636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.876980 (E_RNA) where: Base-Base interactions energy: -672.519 where: short stacking energy: -281.082 Base-Backbone interact. energy: -1.235 local terms energy: -294.122976 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -829.526562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.526562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.229411 (E_RNA) where: Base-Base interactions energy: -580.342 where: short stacking energy: -255.972 Base-Backbone interact. energy: 2.074 local terms energy: -264.961161 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -890.904011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.904011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.944782 (E_RNA) where: Base-Base interactions energy: -629.294 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.864 local terms energy: -269.787125 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -870.419155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.419155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.934229 (E_RNA) where: Base-Base interactions energy: -622.105 where: short stacking energy: -257.303 Base-Backbone interact. energy: 1.096 local terms energy: -251.924898 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -76.738 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1157.180682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.180682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.919402 (E_RNA) where: Base-Base interactions energy: -813.250 where: short stacking energy: -335.941 Base-Backbone interact. energy: -2.469 local terms energy: -342.200399 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -97.165 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1108.742990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.742990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.805621 (E_RNA) where: Base-Base interactions energy: -776.936 where: short stacking energy: -341.893 Base-Backbone interact. energy: -0.841 local terms energy: -333.028863 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -76.332 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -98.789 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1045.753518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.753518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.616619 (E_RNA) where: Base-Base interactions energy: -717.517 where: short stacking energy: -309.870 Base-Backbone interact. energy: -0.404 local terms energy: -328.695726 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -92.357 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1015.164950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.164950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.009409 (E_RNA) where: Base-Base interactions energy: -719.496 where: short stacking energy: -301.733 Base-Backbone interact. energy: -1.554 local terms energy: -297.959462 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1039.647405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.647405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.886721 (E_RNA) where: Base-Base interactions energy: -733.091 where: short stacking energy: -296.000 Base-Backbone interact. energy: 0.973 local terms energy: -309.769079 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -88.183 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1022.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.296258 (E_RNA) where: Base-Base interactions energy: -717.441 where: short stacking energy: -298.218 Base-Backbone interact. energy: -0.693 local terms energy: -308.162393 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -66.855 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 3.593 (S_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: 445 Temperature: 1.200000 Total energy: -954.438261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.438261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.389029 (E_RNA) where: Base-Base interactions energy: -678.042 where: short stacking energy: -285.242 Base-Backbone interact. energy: -0.198 local terms energy: -278.148961 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -943.962756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.962756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.797618 (E_RNA) where: Base-Base interactions energy: -655.799 where: short stacking energy: -277.867 Base-Backbone interact. energy: -1.313 local terms energy: -291.685551 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -81.591 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -828.689503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.689503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.103058 (E_RNA) where: Base-Base interactions energy: -575.076 where: short stacking energy: -242.111 Base-Backbone interact. energy: 0.459 local terms energy: -264.486203 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -66.692 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -916.008261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.043789 (E_RNA) where: Base-Base interactions energy: -633.774 where: short stacking energy: -269.088 Base-Backbone interact. energy: 2.478 local terms energy: -288.747843 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1135.012631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.012631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.979106 (E_RNA) where: Base-Base interactions energy: -802.147 where: short stacking energy: -330.363 Base-Backbone interact. energy: -2.507 local terms energy: -332.325272 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -95.745 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1094.534007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.534007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.058998 (E_RNA) where: Base-Base interactions energy: -751.312 where: short stacking energy: -318.052 Base-Backbone interact. energy: -0.719 local terms energy: -345.028026 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -67.613 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -97.349 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1069.928715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.928715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.451853 (E_RNA) where: Base-Base interactions energy: -739.757 where: short stacking energy: -338.718 Base-Backbone interact. energy: -1.351 local terms energy: -330.343706 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1036.126141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.126141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.381865 (E_RNA) where: Base-Base interactions energy: -744.564 where: short stacking energy: -311.144 Base-Backbone interact. energy: -0.031 local terms energy: -295.787010 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -93.370 Dist. restrs. and SS energy: 4.256 (S_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: 446 Temperature: 1.100000 Total energy: -1024.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.898024 (E_RNA) where: Base-Base interactions energy: -720.719 where: short stacking energy: -310.570 Base-Backbone interact. energy: -0.733 local terms energy: -307.445887 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1013.010525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.010525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.909163 (E_RNA) where: Base-Base interactions energy: -714.695 where: short stacking energy: -297.038 Base-Backbone interact. energy: -1.397 local terms energy: -298.817053 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -967.494860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.494860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.982995 (E_RNA) where: Base-Base interactions energy: -668.451 where: short stacking energy: -260.976 Base-Backbone interact. energy: -0.887 local terms energy: -300.644613 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 2.488 (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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -922.456463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.456463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.286558 (E_RNA) where: Base-Base interactions energy: -663.655 where: short stacking energy: -278.201 Base-Backbone interact. energy: -0.944 local terms energy: -265.686604 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -84.713 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -927.538104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.538104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.625947 (E_RNA) where: Base-Base interactions energy: -653.270 where: short stacking energy: -267.915 Base-Backbone interact. energy: -0.945 local terms energy: -277.410897 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -798.286405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.367842 (E_RNA) where: Base-Base interactions energy: -554.072 where: short stacking energy: -242.447 Base-Backbone interact. energy: 1.780 local terms energy: -258.075653 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -72.066 Dist. restrs. and SS energy: 12.081 (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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1134.721008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.721008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.630483 (E_RNA) where: Base-Base interactions energy: -791.957 where: short stacking energy: -328.092 Base-Backbone interact. energy: -2.679 local terms energy: -341.994447 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -98.521 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1083.153852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.153852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.788665 (E_RNA) where: Base-Base interactions energy: -744.321 where: short stacking energy: -318.806 Base-Backbone interact. energy: -0.760 local terms energy: -338.708335 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1074.717396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.717396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.306488 (E_RNA) where: Base-Base interactions energy: -752.652 where: short stacking energy: -317.623 Base-Backbone interact. energy: -0.550 local terms energy: -324.104403 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1023.011016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.011016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.331223 (E_RNA) where: Base-Base interactions energy: -708.180 where: short stacking energy: -303.302 Base-Backbone interact. energy: -0.478 local terms energy: -321.673653 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -91.463 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1000.827428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.827428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.228480 (E_RNA) where: Base-Base interactions energy: -693.867 where: short stacking energy: -302.114 Base-Backbone interact. energy: -1.530 local terms energy: -311.831392 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -90.863 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1014.866744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.866744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.465401 (E_RNA) where: Base-Base interactions energy: -719.581 where: short stacking energy: -301.391 Base-Backbone interact. energy: -1.240 local terms energy: -296.644798 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -85.298 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -931.899870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.899870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.774216 (E_RNA) where: Base-Base interactions energy: -660.189 where: short stacking energy: -269.749 Base-Backbone interact. energy: -1.889 local terms energy: -276.696188 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -82.100 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -954.930757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.930757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.720619 (E_RNA) where: Base-Base interactions energy: -668.571 where: short stacking energy: -264.468 Base-Backbone interact. energy: 1.674 local terms energy: -289.823677 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -75.411 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -897.382011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.382011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.371196 (E_RNA) where: Base-Base interactions energy: -641.495 where: short stacking energy: -259.596 Base-Backbone interact. energy: -1.413 local terms energy: -262.463270 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: 7.989 (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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -811.587677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.536321 (E_RNA) where: Base-Base interactions energy: -572.628 where: short stacking energy: -234.217 Base-Backbone interact. energy: -0.804 local terms energy: -246.104735 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1122.472615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.472615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.706248 (E_RNA) where: Base-Base interactions energy: -790.845 where: short stacking energy: -332.703 Base-Backbone interact. energy: -1.573 local terms energy: -332.287981 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -95.819 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1108.222177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.222177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.011230 (E_RNA) where: Base-Base interactions energy: -759.190 where: short stacking energy: -335.493 Base-Backbone interact. energy: 0.298 local terms energy: -351.119141 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -50.959 tors. eta vs tors. theta energy: -101.428 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1078.291670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.291670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.749977 (E_RNA) where: Base-Base interactions energy: -753.999 where: short stacking energy: -322.865 Base-Backbone interact. energy: -1.086 local terms energy: -326.665440 where: bonds (distance) C4'-P energy: -65.778 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: 3.458 (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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1041.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.328146 (E_RNA) where: Base-Base interactions energy: -746.484 where: short stacking energy: -307.936 Base-Backbone interact. energy: -2.516 local terms energy: -295.328334 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: 2.926 (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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1013.891756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.891756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.224181 (E_RNA) where: Base-Base interactions energy: -713.561 where: short stacking energy: -293.357 Base-Backbone interact. energy: -0.158 local terms energy: -302.505448 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -87.412 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1009.547901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.547901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.011103 (E_RNA) where: Base-Base interactions energy: -712.453 where: short stacking energy: -312.568 Base-Backbone interact. energy: 0.404 local terms energy: -299.961987 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -89.889 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -957.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.237314 (E_RNA) where: Base-Base interactions energy: -697.195 where: short stacking energy: -277.679 Base-Backbone interact. energy: -0.707 local terms energy: -264.335165 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -919.244577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.244577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.225976 (E_RNA) where: Base-Base interactions energy: -648.355 where: short stacking energy: -281.670 Base-Backbone interact. energy: -1.456 local terms energy: -273.414636 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 3.981 (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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -888.857128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.857128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.098838 (E_RNA) where: Base-Base interactions energy: -643.784 where: short stacking energy: -272.519 Base-Backbone interact. energy: 2.056 local terms energy: -250.370813 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -791.495661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.495661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.790011 (E_RNA) where: Base-Base interactions energy: -566.994 where: short stacking energy: -224.335 Base-Backbone interact. energy: -2.345 local terms energy: -229.450938 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: 7.294 (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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1133.477617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.477617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.584176 (E_RNA) where: Base-Base interactions energy: -792.713 where: short stacking energy: -326.871 Base-Backbone interact. energy: -0.034 local terms energy: -344.836577 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -95.723 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1095.249574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.249574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.314709 (E_RNA) where: Base-Base interactions energy: -761.886 where: short stacking energy: -332.295 Base-Backbone interact. energy: -1.043 local terms energy: -335.385478 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -97.102 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1099.283220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.283220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.307959 (E_RNA) where: Base-Base interactions energy: -764.212 where: short stacking energy: -318.977 Base-Backbone interact. energy: -2.198 local terms energy: -335.897387 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -97.661 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1030.872800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.872800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.888652 (E_RNA) where: Base-Base interactions energy: -716.035 where: short stacking energy: -305.967 Base-Backbone interact. energy: -0.014 local terms energy: -317.840155 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -90.846 Dist. restrs. and SS energy: 3.016 (S_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: 449 Temperature: 1.100000 Total energy: -1027.751611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.751611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.941251 (E_RNA) where: Base-Base interactions energy: -721.804 where: short stacking energy: -294.388 Base-Backbone interact. energy: -0.741 local terms energy: -308.396244 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -997.071193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.071193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.973838 (E_RNA) where: Base-Base interactions energy: -685.462 where: short stacking energy: -282.500 Base-Backbone interact. energy: -1.390 local terms energy: -315.122097 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: 4.903 (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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -969.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.131144 (E_RNA) where: Base-Base interactions energy: -687.500 where: short stacking energy: -277.885 Base-Backbone interact. energy: -0.654 local terms energy: -283.977699 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: 2.750 (S_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: 449 Temperature: 1.250000 Total energy: -913.190444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.190444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.767595 (E_RNA) where: Base-Base interactions energy: -639.425 where: short stacking energy: -245.723 Base-Backbone interact. energy: 0.809 local terms energy: -276.151641 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -79.408 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -878.753720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.753720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.908935 (E_RNA) where: Base-Base interactions energy: -625.051 where: short stacking energy: -260.195 Base-Backbone interact. energy: 4.174 local terms energy: -260.031682 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -773.471716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.471716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.131049 (E_RNA) where: Base-Base interactions energy: -542.666 where: short stacking energy: -220.910 Base-Backbone interact. energy: -1.154 local terms energy: -239.310758 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1151.408794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.408794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.147264 (E_RNA) where: Base-Base interactions energy: -809.335 where: short stacking energy: -338.024 Base-Backbone interact. energy: -0.665 local terms energy: -344.147462 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -98.541 Dist. restrs. and SS energy: 2.738 (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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1100.590386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.590386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.277491 (E_RNA) where: Base-Base interactions energy: -769.856 where: short stacking energy: -329.579 Base-Backbone interact. energy: -1.441 local terms energy: -331.980682 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -98.560 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1066.546915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.546915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.397567 (E_RNA) where: Base-Base interactions energy: -727.376 where: short stacking energy: -320.136 Base-Backbone interact. energy: -0.489 local terms energy: -344.532689 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -98.160 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1085.010261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.010261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.288543 (E_RNA) where: Base-Base interactions energy: -769.671 where: short stacking energy: -320.847 Base-Backbone interact. energy: -0.526 local terms energy: -318.091487 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -95.147 Dist. restrs. and SS energy: 3.278 (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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1037.990993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.990993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.331545 (E_RNA) where: Base-Base interactions energy: -722.635 where: short stacking energy: -304.228 Base-Backbone interact. energy: -1.128 local terms energy: -318.569149 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -92.112 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1011.072224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.072224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.656599 (E_RNA) where: Base-Base interactions energy: -720.779 where: short stacking energy: -304.390 Base-Backbone interact. energy: -1.400 local terms energy: -291.477343 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -959.073870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.073870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.786725 (E_RNA) where: Base-Base interactions energy: -668.452 where: short stacking energy: -270.237 Base-Backbone interact. energy: 1.707 local terms energy: -294.041039 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -909.678968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.678968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.319950 (E_RNA) where: Base-Base interactions energy: -655.648 where: short stacking energy: -279.915 Base-Backbone interact. energy: -0.056 local terms energy: -257.615944 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 3.641 (S_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: -858.565544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.565544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.103089 (E_RNA) where: Base-Base interactions energy: -621.215 where: short stacking energy: -266.693 Base-Backbone interact. energy: -0.160 local terms energy: -241.728598 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 4.538 (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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -791.534266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.534266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.000452 (E_RNA) where: Base-Base interactions energy: -564.082 where: short stacking energy: -230.725 Base-Backbone interact. energy: 1.421 local terms energy: -238.339927 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1146.125424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.125424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.032345 (E_RNA) where: Base-Base interactions energy: -810.750 where: short stacking energy: -335.796 Base-Backbone interact. energy: 0.669 local terms energy: -338.951346 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -70.572 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -92.229 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1082.760568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.760568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.464434 (E_RNA) where: Base-Base interactions energy: -752.414 where: short stacking energy: -303.215 Base-Backbone interact. energy: -1.118 local terms energy: -333.932621 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -89.421 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1094.592726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.592726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.049812 (E_RNA) where: Base-Base interactions energy: -757.860 where: short stacking energy: -330.619 Base-Backbone interact. energy: -1.215 local terms energy: -339.975063 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1077.508672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.508672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.363609 (E_RNA) where: Base-Base interactions energy: -752.752 where: short stacking energy: -311.293 Base-Backbone interact. energy: -1.469 local terms energy: -324.142645 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -93.241 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1027.190608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.190608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.418523 (E_RNA) where: Base-Base interactions energy: -710.405 where: short stacking energy: -289.727 Base-Backbone interact. energy: -0.341 local terms energy: -319.672951 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -91.979 Dist. restrs. and SS energy: 3.228 (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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1000.830148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.830148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.240049 (E_RNA) where: Base-Base interactions energy: -700.260 where: short stacking energy: -297.022 Base-Backbone interact. energy: 1.408 local terms energy: -303.387989 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -87.032 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -951.732187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.732187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.393758 (E_RNA) where: Base-Base interactions energy: -664.005 where: short stacking energy: -273.954 Base-Backbone interact. energy: -0.948 local terms energy: -288.441313 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -900.459083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.459083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.264823 (E_RNA) where: Base-Base interactions energy: -634.442 where: short stacking energy: -261.644 Base-Backbone interact. energy: 2.367 local terms energy: -273.189059 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -83.032 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -846.677010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.677010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.640760 (E_RNA) where: Base-Base interactions energy: -591.279 where: short stacking energy: -256.287 Base-Backbone interact. energy: 3.846 local terms energy: -264.207657 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -811.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.786034 (E_RNA) where: Base-Base interactions energy: -572.111 where: short stacking energy: -246.058 Base-Backbone interact. energy: 4.227 local terms energy: -248.902328 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 5.326 (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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1133.812186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.812186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.593207 (E_RNA) where: Base-Base interactions energy: -791.179 where: short stacking energy: -320.151 Base-Backbone interact. energy: -1.135 local terms energy: -342.279172 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -54.454 tors. eta vs tors. theta energy: -99.354 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1064.613284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.613284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.895571 (E_RNA) where: Base-Base interactions energy: -737.347 where: short stacking energy: -297.936 Base-Backbone interact. energy: -0.663 local terms energy: -327.885806 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -88.639 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1082.060605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.060605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.542100 (E_RNA) where: Base-Base interactions energy: -740.481 where: short stacking energy: -326.370 Base-Backbone interact. energy: -1.267 local terms energy: -340.794100 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -103.890 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1066.584397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.584397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.087582 (E_RNA) where: Base-Base interactions energy: -735.131 where: short stacking energy: -317.463 Base-Backbone interact. energy: 1.595 local terms energy: -333.551532 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1043.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.649788 (E_RNA) where: Base-Base interactions energy: -741.023 where: short stacking energy: -307.309 Base-Backbone interact. energy: -1.425 local terms energy: -303.201940 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -94.428 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1010.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.148857 (E_RNA) where: Base-Base interactions energy: -705.261 where: short stacking energy: -287.337 Base-Backbone interact. energy: -1.562 local terms energy: -305.325788 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -93.182 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -943.451396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.451396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.994950 (E_RNA) where: Base-Base interactions energy: -656.355 where: short stacking energy: -270.148 Base-Backbone interact. energy: 1.976 local terms energy: -289.615652 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -890.545409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.545409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.250566 (E_RNA) where: Base-Base interactions energy: -616.003 where: short stacking energy: -258.746 Base-Backbone interact. energy: 0.904 local terms energy: -281.151039 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 5.705 (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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -856.622935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.622935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.216427 (E_RNA) where: Base-Base interactions energy: -579.250 where: short stacking energy: -238.029 Base-Backbone interact. energy: -1.162 local terms energy: -284.804457 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -818.861891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.861891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.376581 (E_RNA) where: Base-Base interactions energy: -584.741 where: short stacking energy: -249.016 Base-Backbone interact. energy: -1.828 local terms energy: -240.807286 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1135.615404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.615404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.547995 (E_RNA) where: Base-Base interactions energy: -804.398 where: short stacking energy: -323.131 Base-Backbone interact. energy: -1.121 local terms energy: -333.029125 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -52.265 tors. eta vs tors. theta energy: -94.104 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1100.172850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.172850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.117327 (E_RNA) where: Base-Base interactions energy: -762.284 where: short stacking energy: -320.838 Base-Backbone interact. energy: -0.326 local terms energy: -341.507750 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -91.791 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1061.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.591904 (E_RNA) where: Base-Base interactions energy: -734.291 where: short stacking energy: -311.467 Base-Backbone interact. energy: -2.387 local terms energy: -327.913669 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -94.308 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1071.621852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.621852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.000176 (E_RNA) where: Base-Base interactions energy: -746.313 where: short stacking energy: -316.705 Base-Backbone interact. energy: -0.597 local terms energy: -326.090428 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -95.605 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1052.196343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.196343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.891830 (E_RNA) where: Base-Base interactions energy: -720.565 where: short stacking energy: -316.364 Base-Backbone interact. energy: -1.899 local terms energy: -333.427409 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -96.102 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1009.059399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.059399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.259339 (E_RNA) where: Base-Base interactions energy: -698.012 where: short stacking energy: -290.540 Base-Backbone interact. energy: -0.974 local terms energy: -311.272964 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -87.142 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -933.923883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.923883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.339478 (E_RNA) where: Base-Base interactions energy: -659.601 where: short stacking energy: -256.026 Base-Backbone interact. energy: -1.204 local terms energy: -275.533671 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -85.659 Dist. restrs. and SS energy: 2.416 (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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -891.089795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.089795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.074133 (E_RNA) where: Base-Base interactions energy: -621.751 where: short stacking energy: -260.967 Base-Backbone interact. energy: -0.424 local terms energy: -277.899166 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -81.950 Dist. restrs. and SS energy: 8.984 (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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -833.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.233778 (E_RNA) where: Base-Base interactions energy: -575.153 where: short stacking energy: -225.920 Base-Backbone interact. energy: 4.341 local terms energy: -271.422068 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 8.422 (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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -817.174867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.174867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.698242 (E_RNA) where: Base-Base interactions energy: -578.363 where: short stacking energy: -254.198 Base-Backbone interact. energy: 3.592 local terms energy: -255.927323 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1128.671168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.671168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.203282 (E_RNA) where: Base-Base interactions energy: -799.546 where: short stacking energy: -332.147 Base-Backbone interact. energy: 0.680 local terms energy: -334.337326 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -96.325 Dist. restrs. and SS energy: 4.532 (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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1090.351401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.351401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.157042 (E_RNA) where: Base-Base interactions energy: -754.657 where: short stacking energy: -308.093 Base-Backbone interact. energy: -0.219 local terms energy: -338.281189 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -53.283 tors. eta vs tors. theta energy: -92.704 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1066.805786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.805786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.049040 (E_RNA) where: Base-Base interactions energy: -756.127 where: short stacking energy: -316.853 Base-Backbone interact. energy: -0.383 local terms energy: -313.538468 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -90.199 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1079.019378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.019378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.394122 (E_RNA) where: Base-Base interactions energy: -770.629 where: short stacking energy: -323.060 Base-Backbone interact. energy: -1.355 local terms energy: -308.409731 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1039.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.751164 (E_RNA) where: Base-Base interactions energy: -722.760 where: short stacking energy: -290.350 Base-Backbone interact. energy: -1.854 local terms energy: -317.137993 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -90.102 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1008.188474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.188474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.224369 (E_RNA) where: Base-Base interactions energy: -703.021 where: short stacking energy: -280.915 Base-Backbone interact. energy: -0.216 local terms energy: -308.986890 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -87.524 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -973.539243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.539243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.577004 (E_RNA) where: Base-Base interactions energy: -693.360 where: short stacking energy: -290.908 Base-Backbone interact. energy: -0.776 local terms energy: -284.440538 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -917.785337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.785337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.770116 (E_RNA) where: Base-Base interactions energy: -639.079 where: short stacking energy: -248.306 Base-Backbone interact. energy: -0.627 local terms energy: -287.064304 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -78.781 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -860.064820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.064820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.976853 (E_RNA) where: Base-Base interactions energy: -624.144 where: short stacking energy: -253.432 Base-Backbone interact. energy: 0.320 local terms energy: -245.152973 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 8.912 (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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -808.900935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.900935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.161521 (E_RNA) where: Base-Base interactions energy: -563.980 where: short stacking energy: -238.504 Base-Backbone interact. energy: -0.652 local terms energy: -252.529446 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1143.216329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.216329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.725889 (E_RNA) where: Base-Base interactions energy: -801.930 where: short stacking energy: -334.580 Base-Backbone interact. energy: -1.729 local terms energy: -344.066599 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -98.415 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1078.906332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.012735 (E_RNA) where: Base-Base interactions energy: -752.980 where: short stacking energy: -319.556 Base-Backbone interact. energy: -0.414 local terms energy: -328.618556 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -93.605 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1052.288567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.288567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.687483 (E_RNA) where: Base-Base interactions energy: -744.466 where: short stacking energy: -310.228 Base-Backbone interact. energy: -0.852 local terms energy: -308.369696 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -95.533 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1070.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.877578 (E_RNA) where: Base-Base interactions energy: -747.704 where: short stacking energy: -303.469 Base-Backbone interact. energy: -1.029 local terms energy: -324.144417 where: bonds (distance) C4'-P energy: -65.752 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -90.242 Dist. restrs. and SS energy: 2.295 (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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1030.061361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.061361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.022571 (E_RNA) where: Base-Base interactions energy: -725.805 where: short stacking energy: -313.745 Base-Backbone interact. energy: -0.501 local terms energy: -304.716687 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -89.758 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -997.297831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.297831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.099907 (E_RNA) where: Base-Base interactions energy: -701.258 where: short stacking energy: -299.707 Base-Backbone interact. energy: -1.555 local terms energy: -299.287359 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -92.049 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -956.208070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.208070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.401760 (E_RNA) where: Base-Base interactions energy: -670.215 where: short stacking energy: -283.149 Base-Backbone interact. energy: -0.965 local terms energy: -287.222594 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: 2.194 (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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -863.110104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.110104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.130030 (E_RNA) where: Base-Base interactions energy: -602.515 where: short stacking energy: -263.265 Base-Backbone interact. energy: -1.627 local terms energy: -267.988280 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -78.897 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -844.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.820959 (E_RNA) where: Base-Base interactions energy: -587.632 where: short stacking energy: -233.720 Base-Backbone interact. energy: -2.589 local terms energy: -264.599290 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -72.524 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -824.885512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.885512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.841292 (E_RNA) where: Base-Base interactions energy: -581.768 where: short stacking energy: -252.287 Base-Backbone interact. energy: -0.798 local terms energy: -249.275041 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1132.107985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.107985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.951979 (E_RNA) where: Base-Base interactions energy: -782.393 where: short stacking energy: -319.420 Base-Backbone interact. energy: -2.491 local terms energy: -350.068160 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -67.371 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -97.156 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1074.276879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.276879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.276757 (E_RNA) where: Base-Base interactions energy: -740.752 where: short stacking energy: -326.545 Base-Backbone interact. energy: -0.984 local terms energy: -336.541525 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -98.835 Dist. restrs. and SS energy: 4.000 (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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1068.969935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.969935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.203659 (E_RNA) where: Base-Base interactions energy: -745.595 where: short stacking energy: -311.561 Base-Backbone interact. energy: -1.229 local terms energy: -323.379351 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -88.017 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1051.983711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.983711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.021730 (E_RNA) where: Base-Base interactions energy: -723.184 where: short stacking energy: -313.061 Base-Backbone interact. energy: -0.696 local terms energy: -331.140934 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -101.452 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1040.473729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.473729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.375319 (E_RNA) where: Base-Base interactions energy: -722.097 where: short stacking energy: -299.012 Base-Backbone interact. energy: -0.609 local terms energy: -321.669090 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -89.852 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -985.621983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.621983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.160735 (E_RNA) where: Base-Base interactions energy: -678.591 where: short stacking energy: -273.573 Base-Backbone interact. energy: -1.768 local terms energy: -308.802500 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -88.760 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -964.433509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.433509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.365670 (E_RNA) where: Base-Base interactions energy: -669.063 where: short stacking energy: -269.536 Base-Backbone interact. energy: 0.808 local terms energy: -299.111010 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -86.144 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -856.888704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.888704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.654808 (E_RNA) where: Base-Base interactions energy: -583.053 where: short stacking energy: -250.597 Base-Backbone interact. energy: 0.644 local terms energy: -283.245775 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -73.891 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -851.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.758159 (E_RNA) where: Base-Base interactions energy: -610.462 where: short stacking energy: -253.356 Base-Backbone interact. energy: -2.093 local terms energy: -244.202474 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -850.271639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.271639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.912698 (E_RNA) where: Base-Base interactions energy: -602.692 where: short stacking energy: -243.356 Base-Backbone interact. energy: 2.026 local terms energy: -256.247125 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1125.084348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.084348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.491615 (E_RNA) where: Base-Base interactions energy: -779.463 where: short stacking energy: -325.850 Base-Backbone interact. energy: -0.341 local terms energy: -348.687834 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -73.030 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1094.829775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.829775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.172180 (E_RNA) where: Base-Base interactions energy: -754.712 where: short stacking energy: -306.282 Base-Backbone interact. energy: -0.596 local terms energy: -340.864598 where: bonds (distance) C4'-P energy: -67.273 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -97.522 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1063.515578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.515578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.235262 (E_RNA) where: Base-Base interactions energy: -724.302 where: short stacking energy: -319.303 Base-Backbone interact. energy: -0.619 local terms energy: -343.314047 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -65.704 flat angles P-C4'-P energy: -55.477 tors. eta vs tors. theta energy: -103.389 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1047.510851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.510851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.483455 (E_RNA) where: Base-Base interactions energy: -729.348 where: short stacking energy: -306.896 Base-Backbone interact. energy: 0.923 local terms energy: -322.058569 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -93.193 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1034.428752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.428752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.562014 (E_RNA) where: Base-Base interactions energy: -726.247 where: short stacking energy: -288.305 Base-Backbone interact. energy: -0.463 local terms energy: -309.851829 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -86.987 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1010.224532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.224532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.526303 (E_RNA) where: Base-Base interactions energy: -736.174 where: short stacking energy: -310.772 Base-Backbone interact. energy: 1.664 local terms energy: -280.016275 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -90.442 Dist. restrs. and SS energy: 4.302 (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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -981.511677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.511677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.895745 (E_RNA) where: Base-Base interactions energy: -707.812 where: short stacking energy: -288.324 Base-Backbone interact. energy: -1.015 local terms energy: -275.068708 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -864.723918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.723918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.149543 (E_RNA) where: Base-Base interactions energy: -619.751 where: short stacking energy: -253.378 Base-Backbone interact. energy: -1.230 local terms energy: -248.168284 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -884.468566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.468566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.811715 (E_RNA) where: Base-Base interactions energy: -640.107 where: short stacking energy: -263.285 Base-Backbone interact. energy: 0.810 local terms energy: -256.515505 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -824.370884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.370884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.223202 (E_RNA) where: Base-Base interactions energy: -584.608 where: short stacking energy: -241.883 Base-Backbone interact. energy: 2.518 local terms energy: -248.132868 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -62.278 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1118.698833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.698833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.636122 (E_RNA) where: Base-Base interactions energy: -778.922 where: short stacking energy: -325.347 Base-Backbone interact. energy: -1.242 local terms energy: -340.471952 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -66.828 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -96.575 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1107.248169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.248169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.894501 (E_RNA) where: Base-Base interactions energy: -783.919 where: short stacking energy: -326.663 Base-Backbone interact. energy: -2.741 local terms energy: -321.234221 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -94.232 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1063.670109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.670109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.224238 (E_RNA) where: Base-Base interactions energy: -725.998 where: short stacking energy: -316.608 Base-Backbone interact. energy: 0.157 local terms energy: -342.383146 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -106.854 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1043.041698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.041698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.648445 (E_RNA) where: Base-Base interactions energy: -725.990 where: short stacking energy: -312.252 Base-Backbone interact. energy: -1.087 local terms energy: -320.571843 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -101.861 Dist. restrs. and SS energy: 4.607 (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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1030.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.185147 (E_RNA) where: Base-Base interactions energy: -719.768 where: short stacking energy: -311.575 Base-Backbone interact. energy: 0.158 local terms energy: -312.575020 where: bonds (distance) C4'-P energy: -58.153 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -87.169 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -994.834571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.834571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.003556 (E_RNA) where: Base-Base interactions energy: -689.310 where: short stacking energy: -285.439 Base-Backbone interact. energy: -0.801 local terms energy: -308.892617 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -90.268 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -997.261092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.261092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.629146 (E_RNA) where: Base-Base interactions energy: -710.312 where: short stacking energy: -281.586 Base-Backbone interact. energy: -0.938 local terms energy: -291.379633 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -83.621 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -860.513202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.513202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.170715 (E_RNA) where: Base-Base interactions energy: -605.108 where: short stacking energy: -239.831 Base-Backbone interact. energy: -1.249 local terms energy: -260.813342 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -864.104205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.523616 (E_RNA) where: Base-Base interactions energy: -606.549 where: short stacking energy: -241.937 Base-Backbone interact. energy: 2.848 local terms energy: -264.822355 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -838.308681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.308681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.941495 (E_RNA) where: Base-Base interactions energy: -583.089 where: short stacking energy: -245.671 Base-Backbone interact. energy: -0.740 local terms energy: -268.113085 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 13.633 (S_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: 459 Temperature: 0.900000 Total energy: -1104.067238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.067238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.073795 (E_RNA) where: Base-Base interactions energy: -762.009 where: short stacking energy: -322.297 Base-Backbone interact. energy: -1.107 local terms energy: -343.957444 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -99.332 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1106.054021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.054021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.580235 (E_RNA) where: Base-Base interactions energy: -779.939 where: short stacking energy: -318.587 Base-Backbone interact. energy: 1.392 local terms energy: -329.033300 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -89.198 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1070.828312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.828312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.616683 (E_RNA) where: Base-Base interactions energy: -742.595 where: short stacking energy: -318.051 Base-Backbone interact. energy: -0.141 local terms energy: -331.879960 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -101.972 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1054.278255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.278255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.726262 (E_RNA) where: Base-Base interactions energy: -738.650 where: short stacking energy: -302.511 Base-Backbone interact. energy: -1.107 local terms energy: -318.969470 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -69.629 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -87.067 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1021.424035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.424035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.927147 (E_RNA) where: Base-Base interactions energy: -731.773 where: short stacking energy: -303.657 Base-Backbone interact. energy: -0.199 local terms energy: -290.955767 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -979.697613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.697613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.737513 (E_RNA) where: Base-Base interactions energy: -686.655 where: short stacking energy: -284.685 Base-Backbone interact. energy: 4.257 local terms energy: -306.339422 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -96.002 Dist. restrs. and SS energy: 9.040 (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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -991.511224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.511224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.358160 (E_RNA) where: Base-Base interactions energy: -707.460 where: short stacking energy: -298.989 Base-Backbone interact. energy: -1.379 local terms energy: -285.518640 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -90.022 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -900.191080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.191080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.704660 (E_RNA) where: Base-Base interactions energy: -631.733 where: short stacking energy: -273.341 Base-Backbone interact. energy: -1.720 local terms energy: -278.251376 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 11.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -852.293937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.293937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.866864 (E_RNA) where: Base-Base interactions energy: -599.502 where: short stacking energy: -267.752 Base-Backbone interact. energy: -0.554 local terms energy: -258.810216 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -80.287 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -839.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.653552 (E_RNA) where: Base-Base interactions energy: -586.389 where: short stacking energy: -252.412 Base-Backbone interact. energy: -1.006 local terms energy: -265.258492 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: 13.203 (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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1119.716866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.716866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.082272 (E_RNA) where: Base-Base interactions energy: -778.418 where: short stacking energy: -328.272 Base-Backbone interact. energy: -2.509 local terms energy: -339.155678 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -73.472 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -87.351 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1121.048646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.048646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.899681 (E_RNA) where: Base-Base interactions energy: -792.706 where: short stacking energy: -327.363 Base-Backbone interact. energy: -1.114 local terms energy: -330.078934 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -93.752 Dist. restrs. and SS energy: 2.851 (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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1078.307264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.307264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.073216 (E_RNA) where: Base-Base interactions energy: -756.483 where: short stacking energy: -320.405 Base-Backbone interact. energy: -0.245 local terms energy: -325.345199 where: bonds (distance) C4'-P energy: -61.181 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -93.779 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1022.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.135639 (E_RNA) where: Base-Base interactions energy: -723.863 where: short stacking energy: -294.205 Base-Backbone interact. energy: -2.752 local terms energy: -300.520966 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -90.148 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1038.363692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.363692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.468942 (E_RNA) where: Base-Base interactions energy: -733.140 where: short stacking energy: -307.611 Base-Backbone interact. energy: -1.389 local terms energy: -307.940126 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -71.143 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1014.895159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.895159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.474700 (E_RNA) where: Base-Base interactions energy: -725.599 where: short stacking energy: -310.833 Base-Backbone interact. energy: 1.334 local terms energy: -294.210058 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -85.926 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -970.595174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.595174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.572064 (E_RNA) where: Base-Base interactions energy: -694.302 where: short stacking energy: -284.058 Base-Backbone interact. energy: -1.027 local terms energy: -277.242349 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -877.444484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.444484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.872769 (E_RNA) where: Base-Base interactions energy: -623.095 where: short stacking energy: -277.328 Base-Backbone interact. energy: 8.040 local terms energy: -270.817835 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -78.017 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -834.313565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.313565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.536630 (E_RNA) where: Base-Base interactions energy: -583.366 where: short stacking energy: -246.082 Base-Backbone interact. energy: -1.572 local terms energy: -254.598601 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -62.987 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -786.269097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.269097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.444289 (E_RNA) where: Base-Base interactions energy: -575.481 where: short stacking energy: -230.850 Base-Backbone interact. energy: 2.389 local terms energy: -230.352706 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 17.175 (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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1116.801781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.801781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.276231 (E_RNA) where: Base-Base interactions energy: -795.502 where: short stacking energy: -331.362 Base-Backbone interact. energy: -0.698 local terms energy: -321.076436 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -91.692 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1102.175033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.175033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.859039 (E_RNA) where: Base-Base interactions energy: -774.963 where: short stacking energy: -335.335 Base-Backbone interact. energy: -0.774 local terms energy: -329.121871 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -100.988 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1082.747200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.747200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.084636 (E_RNA) where: Base-Base interactions energy: -770.684 where: short stacking energy: -316.769 Base-Backbone interact. energy: -1.620 local terms energy: -313.780888 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -92.190 Dist. restrs. and SS energy: 3.337 (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: 461 Temperature: 1.050000 Total energy: -1055.228001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.228001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.907310 (E_RNA) where: Base-Base interactions energy: -734.053 where: short stacking energy: -298.268 Base-Backbone interact. energy: -1.010 local terms energy: -322.844901 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -89.128 Dist. restrs. and SS energy: 2.679 (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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1029.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.564968 (E_RNA) where: Base-Base interactions energy: -719.431 where: short stacking energy: -296.480 Base-Backbone interact. energy: -0.731 local terms energy: -312.403225 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -68.764 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -90.673 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1005.612837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.612837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.030990 (E_RNA) where: Base-Base interactions energy: -707.696 where: short stacking energy: -283.804 Base-Backbone interact. energy: -1.250 local terms energy: -299.085139 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -991.485539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.254760 (E_RNA) where: Base-Base interactions energy: -705.736 where: short stacking energy: -296.755 Base-Backbone interact. energy: -0.050 local terms energy: -288.468791 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -882.194918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.194918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.488617 (E_RNA) where: Base-Base interactions energy: -608.385 where: short stacking energy: -273.490 Base-Backbone interact. energy: 0.633 local terms energy: -277.737052 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -78.296 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -847.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.351157 (E_RNA) where: Base-Base interactions energy: -602.591 where: short stacking energy: -257.215 Base-Backbone interact. energy: -0.463 local terms energy: -256.297229 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: 11.772 (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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -798.558303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.558303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.207915 (E_RNA) where: Base-Base interactions energy: -571.015 where: short stacking energy: -235.560 Base-Backbone interact. energy: 4.122 local terms energy: -245.315205 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 13.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1113.543063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.543063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.425514 (E_RNA) where: Base-Base interactions energy: -772.414 where: short stacking energy: -333.282 Base-Backbone interact. energy: -1.360 local terms energy: -343.651158 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -94.879 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1097.997449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.997449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.871018 (E_RNA) where: Base-Base interactions energy: -765.798 where: short stacking energy: -314.785 Base-Backbone interact. energy: -2.019 local terms energy: -331.053995 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -94.927 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1072.168830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.168830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.415823 (E_RNA) where: Base-Base interactions energy: -763.896 where: short stacking energy: -323.907 Base-Backbone interact. energy: -1.434 local terms energy: -309.085832 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -92.391 Dist. restrs. and SS energy: 2.247 (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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1072.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.943456 (E_RNA) where: Base-Base interactions energy: -745.605 where: short stacking energy: -311.901 Base-Backbone interact. energy: -0.406 local terms energy: -328.932889 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -71.836 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -99.185 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1016.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.491827 (E_RNA) where: Base-Base interactions energy: -722.583 where: short stacking energy: -290.955 Base-Backbone interact. energy: -1.273 local terms energy: -295.635700 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -983.214676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.214676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.731354 (E_RNA) where: Base-Base interactions energy: -684.747 where: short stacking energy: -293.865 Base-Backbone interact. energy: -1.931 local terms energy: -300.052778 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -81.560 Dist. restrs. and SS energy: 3.517 (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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -996.458933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.458933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.451585 (E_RNA) where: Base-Base interactions energy: -706.537 where: short stacking energy: -295.125 Base-Backbone interact. energy: 0.373 local terms energy: -293.288428 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -93.640 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -859.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.344365 (E_RNA) where: Base-Base interactions energy: -606.754 where: short stacking energy: -248.353 Base-Backbone interact. energy: 5.580 local terms energy: -270.171065 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -869.794329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.794329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.584318 (E_RNA) where: Base-Base interactions energy: -618.861 where: short stacking energy: -252.741 Base-Backbone interact. energy: -0.306 local terms energy: -254.417345 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -72.676 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -825.770449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.470870 (E_RNA) where: Base-Base interactions energy: -576.629 where: short stacking energy: -230.494 Base-Backbone interact. energy: -0.580 local terms energy: -258.262386 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -67.022 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1121.135765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.135765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.535206 (E_RNA) where: Base-Base interactions energy: -770.643 where: short stacking energy: -328.253 Base-Backbone interact. energy: -0.609 local terms energy: -352.283014 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -98.871 Dist. restrs. and SS energy: 2.399 (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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1090.831124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.831124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.020269 (E_RNA) where: Base-Base interactions energy: -765.652 where: short stacking energy: -324.402 Base-Backbone interact. energy: -1.226 local terms energy: -325.142494 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -94.084 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1087.757947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.757947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.478786 (E_RNA) where: Base-Base interactions energy: -750.199 where: short stacking energy: -313.304 Base-Backbone interact. energy: -0.774 local terms energy: -338.506600 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -67.832 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -92.348 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1038.678832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.678832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.049823 (E_RNA) where: Base-Base interactions energy: -737.515 where: short stacking energy: -305.669 Base-Backbone interact. energy: -0.827 local terms energy: -303.708349 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -90.540 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1045.574322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.574322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.386586 (E_RNA) where: Base-Base interactions energy: -720.952 where: short stacking energy: -312.626 Base-Backbone interact. energy: -1.203 local terms energy: -324.231435 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1012.706365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.706365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.739574 (E_RNA) where: Base-Base interactions energy: -688.783 where: short stacking energy: -290.368 Base-Backbone interact. energy: -0.854 local terms energy: -329.102352 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -93.650 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -964.425929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.425929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.546513 (E_RNA) where: Base-Base interactions energy: -670.856 where: short stacking energy: -278.309 Base-Backbone interact. energy: -1.058 local terms energy: -294.632359 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -903.984217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.984217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.184412 (E_RNA) where: Base-Base interactions energy: -646.862 where: short stacking energy: -272.072 Base-Backbone interact. energy: -0.476 local terms energy: -263.846778 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -883.106191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.106191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.231022 (E_RNA) where: Base-Base interactions energy: -623.541 where: short stacking energy: -271.485 Base-Backbone interact. energy: 3.562 local terms energy: -273.252138 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -73.936 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -825.674066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.674066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.653874 (E_RNA) where: Base-Base interactions energy: -580.929 where: short stacking energy: -242.404 Base-Backbone interact. energy: 2.281 local terms energy: -262.005429 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -66.470 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1127.981615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.981615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.752609 (E_RNA) where: Base-Base interactions energy: -786.590 where: short stacking energy: -328.287 Base-Backbone interact. energy: 1.719 local terms energy: -345.881351 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -70.754 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -100.832 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1105.307718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.307718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.952942 (E_RNA) where: Base-Base interactions energy: -771.447 where: short stacking energy: -313.541 Base-Backbone interact. energy: -1.458 local terms energy: -333.048000 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -94.557 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1081.064778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.064778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.093113 (E_RNA) where: Base-Base interactions energy: -771.691 where: short stacking energy: -324.865 Base-Backbone interact. energy: 0.632 local terms energy: -311.034811 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1065.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.505300 (E_RNA) where: Base-Base interactions energy: -748.079 where: short stacking energy: -312.134 Base-Backbone interact. energy: -0.617 local terms energy: -319.809408 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -91.402 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1045.786996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.786996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.086843 (E_RNA) where: Base-Base interactions energy: -746.648 where: short stacking energy: -327.518 Base-Backbone interact. energy: 2.188 local terms energy: -301.627523 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -95.685 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1027.048641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.048641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.818738 (E_RNA) where: Base-Base interactions energy: -717.457 where: short stacking energy: -303.385 Base-Backbone interact. energy: 0.276 local terms energy: -312.638247 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -89.844 Dist. restrs. and SS energy: 2.770 (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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -943.527574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.527574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.806450 (E_RNA) where: Base-Base interactions energy: -668.035 where: short stacking energy: -265.992 Base-Backbone interact. energy: -1.653 local terms energy: -276.118084 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -923.425538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.425538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.836859 (E_RNA) where: Base-Base interactions energy: -637.446 where: short stacking energy: -249.018 Base-Backbone interact. energy: 0.091 local terms energy: -291.481426 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: 5.411 (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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -854.247971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.247971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.650290 (E_RNA) where: Base-Base interactions energy: -595.289 where: short stacking energy: -255.662 Base-Backbone interact. energy: 0.403 local terms energy: -266.764238 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: 7.402 (S_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: 464 Temperature: 1.350000 Total energy: -819.102724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.102724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.893386 (E_RNA) where: Base-Base interactions energy: -581.760 where: short stacking energy: -258.710 Base-Backbone interact. energy: -1.317 local terms energy: -251.816364 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -69.447 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1131.096604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.096604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.147252 (E_RNA) where: Base-Base interactions energy: -781.594 where: short stacking energy: -336.360 Base-Backbone interact. energy: 0.532 local terms energy: -352.084453 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1101.899480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.899480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.664145 (E_RNA) where: Base-Base interactions energy: -771.161 where: short stacking energy: -328.879 Base-Backbone interact. energy: -0.670 local terms energy: -330.833323 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -102.668 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1064.741466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.741466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.437558 (E_RNA) where: Base-Base interactions energy: -750.667 where: short stacking energy: -310.378 Base-Backbone interact. energy: 0.864 local terms energy: -315.635166 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1042.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.545655 (E_RNA) where: Base-Base interactions energy: -724.745 where: short stacking energy: -303.295 Base-Backbone interact. energy: -0.011 local terms energy: -319.788962 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -86.268 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1021.544792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.544792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.611736 (E_RNA) where: Base-Base interactions energy: -725.727 where: short stacking energy: -298.649 Base-Backbone interact. energy: -1.514 local terms energy: -296.370213 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -993.148844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.148844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.535235 (E_RNA) where: Base-Base interactions energy: -697.759 where: short stacking energy: -303.979 Base-Backbone interact. energy: -1.923 local terms energy: -298.853774 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -47.877 tors. eta vs tors. theta energy: -87.816 Dist. restrs. and SS energy: 5.386 (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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -966.877083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.877083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.356450 (E_RNA) where: Base-Base interactions energy: -672.757 where: short stacking energy: -285.760 Base-Backbone interact. energy: 0.858 local terms energy: -301.457718 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -89.249 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -884.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.671040 (E_RNA) where: Base-Base interactions energy: -615.377 where: short stacking energy: -249.731 Base-Backbone interact. energy: -1.697 local terms energy: -274.597657 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: 7.254 (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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -886.864831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.864831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.615299 (E_RNA) where: Base-Base interactions energy: -637.848 where: short stacking energy: -266.577 Base-Backbone interact. energy: -0.679 local terms energy: -252.088292 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: 3.750 (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: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -812.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.465459 (E_RNA) where: Base-Base interactions energy: -577.639 where: short stacking energy: -242.989 Base-Backbone interact. energy: -1.185 local terms energy: -244.641688 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1134.087492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.087492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.581204 (E_RNA) where: Base-Base interactions energy: -803.902 where: short stacking energy: -342.631 Base-Backbone interact. energy: -1.227 local terms energy: -333.452567 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -93.111 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1098.325286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.325286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.858764 (E_RNA) where: Base-Base interactions energy: -759.946 where: short stacking energy: -324.860 Base-Backbone interact. energy: -0.473 local terms energy: -341.440125 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1084.929071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.929071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.844309 (E_RNA) where: Base-Base interactions energy: -775.175 where: short stacking energy: -323.353 Base-Backbone interact. energy: -0.179 local terms energy: -312.490930 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1057.952725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.952725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.558922 (E_RNA) where: Base-Base interactions energy: -736.736 where: short stacking energy: -310.270 Base-Backbone interact. energy: -0.709 local terms energy: -321.114351 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -91.228 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1033.198229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.198229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.762949 (E_RNA) where: Base-Base interactions energy: -720.312 where: short stacking energy: -305.866 Base-Backbone interact. energy: -0.949 local terms energy: -313.501480 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -96.609 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -991.807648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.807648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.436494 (E_RNA) where: Base-Base interactions energy: -709.155 where: short stacking energy: -295.734 Base-Backbone interact. energy: 2.750 local terms energy: -287.031540 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -944.279912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.279912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.624299 (E_RNA) where: Base-Base interactions energy: -660.323 where: short stacking energy: -265.290 Base-Backbone interact. energy: -0.228 local terms energy: -287.073067 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -893.598892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.598892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.772703 (E_RNA) where: Base-Base interactions energy: -644.317 where: short stacking energy: -266.795 Base-Backbone interact. energy: -0.932 local terms energy: -256.523294 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 8.174 (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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -892.479196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.479196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.662048 (E_RNA) where: Base-Base interactions energy: -633.757 where: short stacking energy: -271.288 Base-Backbone interact. energy: -0.922 local terms energy: -265.982777 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: 8.183 (S_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: 466 Temperature: 1.350000 Total energy: -784.147974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.147974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.663190 (E_RNA) where: Base-Base interactions energy: -544.498 where: short stacking energy: -227.353 Base-Backbone interact. energy: -0.384 local terms energy: -251.781010 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1140.653346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.653346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.133009 (E_RNA) where: Base-Base interactions energy: -799.556 where: short stacking energy: -336.905 Base-Backbone interact. energy: -0.668 local terms energy: -343.908487 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -67.594 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -99.801 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1099.038181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.696715 (E_RNA) where: Base-Base interactions energy: -763.905 where: short stacking energy: -313.374 Base-Backbone interact. energy: -1.883 local terms energy: -335.908344 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -100.981 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1094.091962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.091962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.981401 (E_RNA) where: Base-Base interactions energy: -758.692 where: short stacking energy: -327.965 Base-Backbone interact. energy: -0.165 local terms energy: -338.125232 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -100.950 Dist. restrs. and SS energy: 2.889 (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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1046.256962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.256962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.192359 (E_RNA) where: Base-Base interactions energy: -752.331 where: short stacking energy: -305.118 Base-Backbone interact. energy: -1.409 local terms energy: -296.452847 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -91.293 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1019.458432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.458432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.738136 (E_RNA) where: Base-Base interactions energy: -714.366 where: short stacking energy: -292.893 Base-Backbone interact. energy: 0.214 local terms energy: -306.585744 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -85.634 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -988.176869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.176869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.765519 (E_RNA) where: Base-Base interactions energy: -697.226 where: short stacking energy: -293.147 Base-Backbone interact. energy: -0.342 local terms energy: -295.197524 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -88.546 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -948.890663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.890663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.061771 (E_RNA) where: Base-Base interactions energy: -663.015 where: short stacking energy: -278.492 Base-Backbone interact. energy: 1.408 local terms energy: -291.454567 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -917.110254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.110254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.490271 (E_RNA) where: Base-Base interactions energy: -647.544 where: short stacking energy: -254.343 Base-Backbone interact. energy: -1.024 local terms energy: -270.922838 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -69.879 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -880.453809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.453809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.466109 (E_RNA) where: Base-Base interactions energy: -638.689 where: short stacking energy: -275.078 Base-Backbone interact. energy: -1.355 local terms energy: -247.422506 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -836.734478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.734478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.267372 (E_RNA) where: Base-Base interactions energy: -590.861 where: short stacking energy: -239.449 Base-Backbone interact. energy: 2.393 local terms energy: -259.799389 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -69.839 Dist. restrs. and SS energy: 11.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1120.382330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.382330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.772795 (E_RNA) where: Base-Base interactions energy: -777.097 where: short stacking energy: -322.662 Base-Backbone interact. energy: -0.435 local terms energy: -347.241193 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -93.785 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: 468 Temperature: 0.950000 Total energy: -1113.532885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.532885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.160334 (E_RNA) where: Base-Base interactions energy: -778.160 where: short stacking energy: -330.415 Base-Backbone interact. energy: -0.133 local terms energy: -337.867304 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -97.148 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1084.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.985498 (E_RNA) where: Base-Base interactions energy: -754.771 where: short stacking energy: -318.423 Base-Backbone interact. energy: 1.647 local terms energy: -333.861808 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1060.249157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.249157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.747763 (E_RNA) where: Base-Base interactions energy: -743.162 where: short stacking energy: -309.806 Base-Backbone interact. energy: 0.567 local terms energy: -319.153637 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -73.066 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -92.091 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1016.198452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.198452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.250215 (E_RNA) where: Base-Base interactions energy: -718.609 where: short stacking energy: -300.845 Base-Backbone interact. energy: -2.437 local terms energy: -296.203653 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1007.276626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.276626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.896815 (E_RNA) where: Base-Base interactions energy: -707.711 where: short stacking energy: -293.558 Base-Backbone interact. energy: -0.780 local terms energy: -299.406209 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -979.744178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.744178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.275275 (E_RNA) where: Base-Base interactions energy: -698.799 where: short stacking energy: -302.325 Base-Backbone interact. energy: 0.200 local terms energy: -285.675598 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -91.037 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -934.667209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.667209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.237520 (E_RNA) where: Base-Base interactions energy: -654.607 where: short stacking energy: -281.077 Base-Backbone interact. energy: -1.775 local terms energy: -285.855332 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -80.594 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -858.185997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.185997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.899633 (E_RNA) where: Base-Base interactions energy: -606.084 where: short stacking energy: -250.013 Base-Backbone interact. energy: 1.204 local terms energy: -266.018893 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -846.258653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.258653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.843642 (E_RNA) where: Base-Base interactions energy: -604.368 where: short stacking energy: -232.408 Base-Backbone interact. energy: -0.811 local terms energy: -246.664868 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1133.717831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.717831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.283559 (E_RNA) where: Base-Base interactions energy: -791.895 where: short stacking energy: -342.192 Base-Backbone interact. energy: -0.722 local terms energy: -343.666196 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -67.649 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -105.968 Dist. restrs. and SS energy: 2.566 (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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1108.320737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.320737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.506519 (E_RNA) where: Base-Base interactions energy: -775.924 where: short stacking energy: -335.589 Base-Backbone interact. energy: -0.441 local terms energy: -334.141141 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -97.823 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1093.689424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.689424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.578183 (E_RNA) where: Base-Base interactions energy: -764.543 where: short stacking energy: -330.456 Base-Backbone interact. energy: -0.821 local terms energy: -330.214849 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -73.074 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1043.305882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.305882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.251742 (E_RNA) where: Base-Base interactions energy: -735.956 where: short stacking energy: -308.357 Base-Backbone interact. energy: -0.678 local terms energy: -309.617209 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -91.944 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1018.774847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.774847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.794478 (E_RNA) where: Base-Base interactions energy: -720.021 where: short stacking energy: -306.775 Base-Backbone interact. energy: -1.867 local terms energy: -300.905934 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -88.431 Dist. restrs. and SS energy: 4.020 (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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1005.936014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.936014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.672415 (E_RNA) where: Base-Base interactions energy: -707.499 where: short stacking energy: -301.315 Base-Backbone interact. energy: -0.314 local terms energy: -300.859506 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -67.383 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -83.282 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -990.004426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.004426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.800753 (E_RNA) where: Base-Base interactions energy: -717.477 where: short stacking energy: -298.450 Base-Backbone interact. energy: -0.631 local terms energy: -272.692602 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -81.103 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -950.974698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.974698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.231716 (E_RNA) where: Base-Base interactions energy: -667.625 where: short stacking energy: -280.738 Base-Backbone interact. energy: -1.483 local terms energy: -283.123973 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -79.871 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -834.259376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.259376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.689313 (E_RNA) where: Base-Base interactions energy: -587.951 where: short stacking energy: -254.775 Base-Backbone interact. energy: -0.569 local terms energy: -264.169247 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -840.832102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.832102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.059613 (E_RNA) where: Base-Base interactions energy: -598.294 where: short stacking energy: -247.790 Base-Backbone interact. energy: -1.545 local terms energy: -250.220581 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1125.401020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.401020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.375086 (E_RNA) where: Base-Base interactions energy: -776.259 where: short stacking energy: -328.570 Base-Backbone interact. energy: -2.122 local terms energy: -348.993988 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -104.835 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1105.237511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.237511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.351886 (E_RNA) where: Base-Base interactions energy: -757.453 where: short stacking energy: -316.769 Base-Backbone interact. energy: 0.072 local terms energy: -350.970879 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -103.146 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1081.659710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.659710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.942317 (E_RNA) where: Base-Base interactions energy: -768.361 where: short stacking energy: -337.018 Base-Backbone interact. energy: -0.250 local terms energy: -315.331572 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1052.711623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.711623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.912340 (E_RNA) where: Base-Base interactions energy: -725.876 where: short stacking energy: -321.833 Base-Backbone interact. energy: -1.126 local terms energy: -326.910360 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -95.908 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1012.553399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.553399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.684199 (E_RNA) where: Base-Base interactions energy: -720.340 where: short stacking energy: -295.232 Base-Backbone interact. energy: -1.324 local terms energy: -293.020932 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1003.805672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.805672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.624985 (E_RNA) where: Base-Base interactions energy: -710.714 where: short stacking energy: -292.203 Base-Backbone interact. energy: -0.660 local terms energy: -296.251382 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -993.404073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.404073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.458181 (E_RNA) where: Base-Base interactions energy: -686.398 where: short stacking energy: -281.497 Base-Backbone interact. energy: -1.305 local terms energy: -306.755292 where: bonds (distance) C4'-P energy: -62.525 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -923.562453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.562453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.855970 (E_RNA) where: Base-Base interactions energy: -646.238 where: short stacking energy: -276.698 Base-Backbone interact. energy: 4.040 local terms energy: -287.657454 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -82.091 Dist. restrs. and SS energy: 6.294 (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: 470 Temperature: 1.300000 Total energy: -857.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.422139 (E_RNA) where: Base-Base interactions energy: -590.068 where: short stacking energy: -240.273 Base-Backbone interact. energy: -0.932 local terms energy: -272.422691 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -770.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.015204 (E_RNA) where: Base-Base interactions energy: -547.802 where: short stacking energy: -233.990 Base-Backbone interact. energy: 1.148 local terms energy: -241.361174 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -65.702 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1120.608661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.608661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.782570 (E_RNA) where: Base-Base interactions energy: -781.685 where: short stacking energy: -314.538 Base-Backbone interact. energy: -1.763 local terms energy: -339.334813 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -71.882 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -97.549 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1110.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.287955 (E_RNA) where: Base-Base interactions energy: -772.082 where: short stacking energy: -322.156 Base-Backbone interact. energy: 0.372 local terms energy: -342.577814 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -98.228 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1078.965692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.965692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.860049 (E_RNA) where: Base-Base interactions energy: -750.710 where: short stacking energy: -309.678 Base-Backbone interact. energy: -1.882 local terms energy: -328.267280 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1039.702864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.702864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.481309 (E_RNA) where: Base-Base interactions energy: -725.704 where: short stacking energy: -307.272 Base-Backbone interact. energy: -0.722 local terms energy: -317.054836 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1038.576954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.640928 (E_RNA) where: Base-Base interactions energy: -743.107 where: short stacking energy: -307.419 Base-Backbone interact. energy: -0.080 local terms energy: -298.453525 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -88.635 Dist. restrs. and SS energy: 3.064 (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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1007.857072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.857072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.824990 (E_RNA) where: Base-Base interactions energy: -704.488 where: short stacking energy: -298.237 Base-Backbone interact. energy: -1.324 local terms energy: -304.013008 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -68.441 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -88.392 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -960.296084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.296084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.430986 (E_RNA) where: Base-Base interactions energy: -675.779 where: short stacking energy: -260.303 Base-Backbone interact. energy: -1.672 local terms energy: -286.980276 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: 4.135 (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: 471 Temperature: 1.250000 Total energy: -917.463682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.463682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.083960 (E_RNA) where: Base-Base interactions energy: -636.600 where: short stacking energy: -262.994 Base-Backbone interact. energy: -0.682 local terms energy: -286.801477 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 6.620 (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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -874.645908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.645908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.151530 (E_RNA) where: Base-Base interactions energy: -627.465 where: short stacking energy: -262.242 Base-Backbone interact. energy: -0.118 local terms energy: -256.569239 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 9.506 (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: 471 Temperature: 1.350000 Total energy: -812.599832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.599832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433725 (E_RNA) where: Base-Base interactions energy: -564.216 where: short stacking energy: -239.856 Base-Backbone interact. energy: -0.573 local terms energy: -261.644275 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: 13.834 (S_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: 472 Temperature: 0.900000 Total energy: -1125.956300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.510845 (E_RNA) where: Base-Base interactions energy: -799.263 where: short stacking energy: -326.914 Base-Backbone interact. energy: -1.570 local terms energy: -327.676944 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -96.280 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1118.129898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.129898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.139661 (E_RNA) where: Base-Base interactions energy: -789.688 where: short stacking energy: -340.255 Base-Backbone interact. energy: -1.077 local terms energy: -330.374346 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -104.317 Dist. restrs. and SS energy: 3.010 (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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1087.142079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.142079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.970946 (E_RNA) where: Base-Base interactions energy: -750.600 where: short stacking energy: -328.170 Base-Backbone interact. energy: -1.629 local terms energy: -338.742158 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -100.586 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1072.740337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.740337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.023650 (E_RNA) where: Base-Base interactions energy: -750.264 where: short stacking energy: -317.642 Base-Backbone interact. energy: -0.673 local terms energy: -326.086020 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -999.329579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.329579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.635907 (E_RNA) where: Base-Base interactions energy: -710.146 where: short stacking energy: -310.502 Base-Backbone interact. energy: 2.188 local terms energy: -293.678684 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -82.824 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -984.603472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.603472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.253779 (E_RNA) where: Base-Base interactions energy: -702.013 where: short stacking energy: -298.859 Base-Backbone interact. energy: -0.612 local terms energy: -285.628851 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 3.650 (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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -975.119347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.119347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.551516 (E_RNA) where: Base-Base interactions energy: -687.434 where: short stacking energy: -292.581 Base-Backbone interact. energy: -0.187 local terms energy: -291.930814 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -84.377 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -921.408834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.408834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.273972 (E_RNA) where: Base-Base interactions energy: -639.636 where: short stacking energy: -266.214 Base-Backbone interact. energy: -1.256 local terms energy: -284.382270 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -83.717 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -856.248470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.248470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.620191 (E_RNA) where: Base-Base interactions energy: -615.664 where: short stacking energy: -257.550 Base-Backbone interact. energy: 0.295 local terms energy: -247.250867 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -63.157 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -814.521580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.521580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.782433 (E_RNA) where: Base-Base interactions energy: -582.437 where: short stacking energy: -256.157 Base-Backbone interact. energy: 0.118 local terms energy: -244.464020 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -74.091 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1134.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.069707 (E_RNA) where: Base-Base interactions energy: -777.544 where: short stacking energy: -329.354 Base-Backbone interact. energy: 1.773 local terms energy: -361.298632 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -102.359 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1108.568722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.568722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.396150 (E_RNA) where: Base-Base interactions energy: -768.384 where: short stacking energy: -339.849 Base-Backbone interact. energy: -0.955 local terms energy: -342.057150 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -106.906 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1099.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.706439 (E_RNA) where: Base-Base interactions energy: -779.317 where: short stacking energy: -314.999 Base-Backbone interact. energy: -0.688 local terms energy: -322.701428 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -94.350 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1058.859401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.859401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.360553 (E_RNA) where: Base-Base interactions energy: -731.384 where: short stacking energy: -314.602 Base-Backbone interact. energy: -0.896 local terms energy: -330.080369 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -90.460 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1008.484989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.484989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.129085 (E_RNA) where: Base-Base interactions energy: -712.710 where: short stacking energy: -297.640 Base-Backbone interact. energy: -1.577 local terms energy: -295.841658 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -79.365 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -996.577915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.577915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.668338 (E_RNA) where: Base-Base interactions energy: -695.087 where: short stacking energy: -294.857 Base-Backbone interact. energy: -0.404 local terms energy: -304.177388 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -84.356 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -965.475142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.475142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.063273 (E_RNA) where: Base-Base interactions energy: -673.260 where: short stacking energy: -305.658 Base-Backbone interact. energy: -1.479 local terms energy: -297.323992 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: 6.588 (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: 473 Temperature: 1.250000 Total energy: -934.864403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.864403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.476858 (E_RNA) where: Base-Base interactions energy: -655.893 where: short stacking energy: -271.432 Base-Backbone interact. energy: -1.496 local terms energy: -284.087140 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: 6.612 (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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -894.118376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.118376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.806727 (E_RNA) where: Base-Base interactions energy: -652.864 where: short stacking energy: -266.011 Base-Backbone interact. energy: -3.166 local terms energy: -254.776838 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -78.180 Dist. restrs. and SS energy: 16.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -796.700130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.700130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.319003 (E_RNA) where: Base-Base interactions energy: -560.023 where: short stacking energy: -231.504 Base-Backbone interact. energy: 0.498 local terms energy: -244.794073 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -65.490 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1126.755319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.755319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.189513 (E_RNA) where: Base-Base interactions energy: -772.195 where: short stacking energy: -332.966 Base-Backbone interact. energy: -1.782 local terms energy: -354.212577 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -68.160 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -100.228 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1114.106234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.106234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.398093 (E_RNA) where: Base-Base interactions energy: -772.812 where: short stacking energy: -334.092 Base-Backbone interact. energy: -1.321 local terms energy: -343.265012 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -72.253 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1073.327858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.327858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.876880 (E_RNA) where: Base-Base interactions energy: -757.871 where: short stacking energy: -318.252 Base-Backbone interact. energy: 2.636 local terms energy: -320.642506 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -92.974 Dist. restrs. and SS energy: 2.549 (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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1054.167913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.167913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.861645 (E_RNA) where: Base-Base interactions energy: -737.907 where: short stacking energy: -291.451 Base-Backbone interact. energy: -0.403 local terms energy: -317.551927 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1009.900819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.072799 (E_RNA) where: Base-Base interactions energy: -721.757 where: short stacking energy: -286.727 Base-Backbone interact. energy: -0.365 local terms energy: -289.950942 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -992.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.242046 (E_RNA) where: Base-Base interactions energy: -702.165 where: short stacking energy: -303.273 Base-Backbone interact. energy: 1.859 local terms energy: -293.936379 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -975.545213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.545213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.792579 (E_RNA) where: Base-Base interactions energy: -682.166 where: short stacking energy: -278.410 Base-Backbone interact. energy: -0.332 local terms energy: -298.294251 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -930.774643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.774643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.521442 (E_RNA) where: Base-Base interactions energy: -659.849 where: short stacking energy: -278.118 Base-Backbone interact. energy: -1.802 local terms energy: -273.869866 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -911.253899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.253899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.854636 (E_RNA) where: Base-Base interactions energy: -648.249 where: short stacking energy: -261.124 Base-Backbone interact. energy: -0.698 local terms energy: -273.908122 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: 11.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -806.601158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.097822 (E_RNA) where: Base-Base interactions energy: -551.007 where: short stacking energy: -234.130 Base-Backbone interact. energy: 0.310 local terms energy: -272.400341 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 16.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1122.511081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.511081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.315475 (E_RNA) where: Base-Base interactions energy: -793.575 where: short stacking energy: -345.327 Base-Backbone interact. energy: -0.191 local terms energy: -332.549247 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -73.945 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -102.592 Dist. restrs. and SS energy: 3.804 (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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1096.163407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.163407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.634710 (E_RNA) where: Base-Base interactions energy: -771.215 where: short stacking energy: -328.539 Base-Backbone interact. energy: -1.157 local terms energy: -326.262879 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1080.647981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.647981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.649504 (E_RNA) where: Base-Base interactions energy: -747.867 where: short stacking energy: -305.465 Base-Backbone interact. energy: 2.293 local terms energy: -338.075333 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -93.300 Dist. restrs. and SS energy: 3.002 (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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1076.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.287715 (E_RNA) where: Base-Base interactions energy: -765.675 where: short stacking energy: -316.793 Base-Backbone interact. energy: -0.393 local terms energy: -313.219840 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -99.456 Dist. restrs. and SS energy: 2.737 (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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1016.665810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.665810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.779184 (E_RNA) where: Base-Base interactions energy: -699.932 where: short stacking energy: -308.225 Base-Backbone interact. energy: -0.714 local terms energy: -318.133065 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -91.400 Dist. restrs. and SS energy: 2.113 (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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -988.880942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.880942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.717806 (E_RNA) where: Base-Base interactions energy: -696.263 where: short stacking energy: -298.928 Base-Backbone interact. energy: -0.253 local terms energy: -297.202177 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -974.270255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.270255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.549241 (E_RNA) where: Base-Base interactions energy: -683.798 where: short stacking energy: -285.270 Base-Backbone interact. energy: -0.438 local terms energy: -293.312791 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -923.600168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.600168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.701651 (E_RNA) where: Base-Base interactions energy: -650.267 where: short stacking energy: -268.965 Base-Backbone interact. energy: 0.123 local terms energy: -284.557676 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -75.904 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -901.686188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.686188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.805803 (E_RNA) where: Base-Base interactions energy: -634.543 where: short stacking energy: -263.771 Base-Backbone interact. energy: -0.079 local terms energy: -272.184176 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -81.587 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -821.718304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.718304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.705766 (E_RNA) where: Base-Base interactions energy: -567.022 where: short stacking energy: -256.008 Base-Backbone interact. energy: -0.435 local terms energy: -264.248980 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -76.949 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1118.356155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.356155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.821359 (E_RNA) where: Base-Base interactions energy: -781.620 where: short stacking energy: -334.196 Base-Backbone interact. energy: -0.919 local terms energy: -338.282667 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -101.494 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1111.208653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.208653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.372865 (E_RNA) where: Base-Base interactions energy: -780.238 where: short stacking energy: -332.864 Base-Backbone interact. energy: -0.492 local terms energy: -333.643488 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1071.211327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.211327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.344922 (E_RNA) where: Base-Base interactions energy: -745.719 where: short stacking energy: -322.975 Base-Backbone interact. energy: -0.822 local terms energy: -328.803742 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1054.041191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.041191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.927835 (E_RNA) where: Base-Base interactions energy: -739.010 where: short stacking energy: -301.691 Base-Backbone interact. energy: -0.518 local terms energy: -315.399737 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -87.713 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1025.786445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.786445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.534365 (E_RNA) where: Base-Base interactions energy: -707.757 where: short stacking energy: -304.169 Base-Backbone interact. energy: -1.481 local terms energy: -319.296569 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -95.641 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -975.037464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.037464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.945660 (E_RNA) where: Base-Base interactions energy: -667.033 where: short stacking energy: -283.312 Base-Backbone interact. energy: -0.700 local terms energy: -309.213069 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -82.839 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -967.833643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.833643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.004230 (E_RNA) where: Base-Base interactions energy: -696.595 where: short stacking energy: -297.639 Base-Backbone interact. energy: -2.051 local terms energy: -271.358419 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -912.221800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.221800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.106545 (E_RNA) where: Base-Base interactions energy: -641.651 where: short stacking energy: -265.059 Base-Backbone interact. energy: 0.967 local terms energy: -280.422613 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -78.599 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -889.283518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.283518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.629173 (E_RNA) where: Base-Base interactions energy: -623.264 where: short stacking energy: -273.228 Base-Backbone interact. energy: -0.651 local terms energy: -272.714549 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -825.927424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.927424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.453038 (E_RNA) where: Base-Base interactions energy: -570.616 where: short stacking energy: -241.204 Base-Backbone interact. energy: -0.628 local terms energy: -260.209366 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1098.911939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.911939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.828697 (E_RNA) where: Base-Base interactions energy: -755.322 where: short stacking energy: -313.822 Base-Backbone interact. energy: -0.411 local terms energy: -346.095705 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -74.575 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -95.283 Dist. restrs. and SS energy: 2.917 (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: 477 Temperature: 0.950000 Total energy: -1113.783428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.783428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.532139 (E_RNA) where: Base-Base interactions energy: -781.928 where: short stacking energy: -338.077 Base-Backbone interact. energy: -0.651 local terms energy: -333.953413 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -75.460 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -96.644 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1099.701581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.701581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.262000 (E_RNA) where: Base-Base interactions energy: -762.581 where: short stacking energy: -323.605 Base-Backbone interact. energy: -2.233 local terms energy: -338.448421 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -97.440 Dist. restrs. and SS energy: 3.560 (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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1040.870857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.870857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.430345 (E_RNA) where: Base-Base interactions energy: -730.231 where: short stacking energy: -308.235 Base-Backbone interact. energy: -0.428 local terms energy: -311.771198 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -90.666 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1074.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.026115 (E_RNA) where: Base-Base interactions energy: -760.891 where: short stacking energy: -315.040 Base-Backbone interact. energy: -0.606 local terms energy: -315.529092 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -994.835979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.835979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.721016 (E_RNA) where: Base-Base interactions energy: -697.730 where: short stacking energy: -293.912 Base-Backbone interact. energy: 1.986 local terms energy: -299.977592 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -85.055 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -947.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.408311 (E_RNA) where: Base-Base interactions energy: -676.712 where: short stacking energy: -287.989 Base-Backbone interact. energy: 0.599 local terms energy: -272.295690 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -65.698 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -919.153412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.153412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.250461 (E_RNA) where: Base-Base interactions energy: -664.885 where: short stacking energy: -282.834 Base-Backbone interact. energy: -0.915 local terms energy: -263.450057 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -872.236424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.236424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.047810 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -258.596 Base-Backbone interact. energy: 2.808 local terms energy: -267.571441 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -833.777484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.777484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.671123 (E_RNA) where: Base-Base interactions energy: -593.645 where: short stacking energy: -239.084 Base-Backbone interact. energy: 3.992 local terms energy: -251.018070 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1123.761348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.761348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.421476 (E_RNA) where: Base-Base interactions energy: -781.384 where: short stacking energy: -332.536 Base-Backbone interact. energy: -0.985 local terms energy: -342.052336 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -104.038 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1101.736508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.508719 (E_RNA) where: Base-Base interactions energy: -758.619 where: short stacking energy: -314.180 Base-Backbone interact. energy: -1.878 local terms energy: -344.011330 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1078.707910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.707910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.652964 (E_RNA) where: Base-Base interactions energy: -751.105 where: short stacking energy: -319.336 Base-Backbone interact. energy: -0.707 local terms energy: -330.840765 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -100.313 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1024.887393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.887393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.893905 (E_RNA) where: Base-Base interactions energy: -729.368 where: short stacking energy: -305.178 Base-Backbone interact. energy: -1.524 local terms energy: -295.002360 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -84.721 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1041.199516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.199516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.786076 (E_RNA) where: Base-Base interactions energy: -749.714 where: short stacking energy: -303.194 Base-Backbone interact. energy: 0.161 local terms energy: -294.233283 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: 2.587 (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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -993.294440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.294440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.889278 (E_RNA) where: Base-Base interactions energy: -698.602 where: short stacking energy: -275.488 Base-Backbone interact. energy: -1.676 local terms energy: -295.611693 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -976.517545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.517545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.307447 (E_RNA) where: Base-Base interactions energy: -722.193 where: short stacking energy: -288.378 Base-Backbone interact. energy: 0.528 local terms energy: -258.642302 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -83.562 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -945.499085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.499085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.958415 (E_RNA) where: Base-Base interactions energy: -673.120 where: short stacking energy: -284.697 Base-Backbone interact. energy: -0.086 local terms energy: -275.752351 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: 3.459 (S_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: 478 Temperature: 1.300000 Total energy: -906.119609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.119609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.720466 (E_RNA) where: Base-Base interactions energy: -627.641 where: short stacking energy: -278.936 Base-Backbone interact. energy: 0.654 local terms energy: -284.733839 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -89.105 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -873.974360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.974360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.002106 (E_RNA) where: Base-Base interactions energy: -612.667 where: short stacking energy: -252.390 Base-Backbone interact. energy: -0.387 local terms energy: -268.948683 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: 8.028 (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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1137.006081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.006081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.219715 (E_RNA) where: Base-Base interactions energy: -792.572 where: short stacking energy: -338.841 Base-Backbone interact. energy: -1.691 local terms energy: -344.956664 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -98.131 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1099.797947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.797947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.502513 (E_RNA) where: Base-Base interactions energy: -779.653 where: short stacking energy: -329.864 Base-Backbone interact. energy: 2.039 local terms energy: -324.888516 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -93.068 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1096.391613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.391613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.080238 (E_RNA) where: Base-Base interactions energy: -762.740 where: short stacking energy: -315.471 Base-Backbone interact. energy: 0.836 local terms energy: -337.176304 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -95.516 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1053.522705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.522705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.022428 (E_RNA) where: Base-Base interactions energy: -747.132 where: short stacking energy: -318.190 Base-Backbone interact. energy: 0.072 local terms energy: -309.962876 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -91.842 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1032.038387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.038387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.978346 (E_RNA) where: Base-Base interactions energy: -729.476 where: short stacking energy: -311.661 Base-Backbone interact. energy: -0.793 local terms energy: -305.709264 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -90.417 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1003.934011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.934011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.579072 (E_RNA) where: Base-Base interactions energy: -707.120 where: short stacking energy: -294.613 Base-Backbone interact. energy: -0.241 local terms energy: -298.218253 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -65.798 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -968.571983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.571983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.855469 (E_RNA) where: Base-Base interactions energy: -670.226 where: short stacking energy: -293.803 Base-Backbone interact. energy: -1.313 local terms energy: -303.316355 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -82.033 Dist. restrs. and SS energy: 6.283 (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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -921.829123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.829123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.529595 (E_RNA) where: Base-Base interactions energy: -625.563 where: short stacking energy: -269.752 Base-Backbone interact. energy: -0.645 local terms energy: -302.320828 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -68.871 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -81.698 Dist. restrs. and SS energy: 6.700 (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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -891.422516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.422516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.576605 (E_RNA) where: Base-Base interactions energy: -630.397 where: short stacking energy: -259.619 Base-Backbone interact. energy: -1.510 local terms energy: -267.669992 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -71.370 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -853.639686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.639686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.615278 (E_RNA) where: Base-Base interactions energy: -623.734 where: short stacking energy: -245.312 Base-Backbone interact. energy: 2.345 local terms energy: -240.226399 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1118.306976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.306976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.295538 (E_RNA) where: Base-Base interactions energy: -783.822 where: short stacking energy: -328.067 Base-Backbone interact. energy: -2.674 local terms energy: -334.799034 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -95.504 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1102.627348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.627348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.293285 (E_RNA) where: Base-Base interactions energy: -765.542 where: short stacking energy: -331.218 Base-Backbone interact. energy: -0.315 local terms energy: -339.435967 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -96.402 Dist. restrs. and SS energy: 2.666 (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: 480 Temperature: 1.000000 Total energy: -1089.186247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.186247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.825797 (E_RNA) where: Base-Base interactions energy: -792.765 where: short stacking energy: -327.435 Base-Backbone interact. energy: 1.379 local terms energy: -301.440404 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -91.666 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: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1024.300703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.300703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.824924 (E_RNA) where: Base-Base interactions energy: -723.410 where: short stacking energy: -306.943 Base-Backbone interact. energy: 0.393 local terms energy: -301.808743 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -87.755 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1025.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.115727 (E_RNA) where: Base-Base interactions energy: -726.323 where: short stacking energy: -301.773 Base-Backbone interact. energy: -1.764 local terms energy: -299.028466 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -89.656 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1029.483952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.483952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.727897 (E_RNA) where: Base-Base interactions energy: -724.835 where: short stacking energy: -320.883 Base-Backbone interact. energy: -0.793 local terms energy: -306.099231 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -961.836159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.836159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.923047 (E_RNA) where: Base-Base interactions energy: -683.747 where: short stacking energy: -289.100 Base-Backbone interact. energy: -0.419 local terms energy: -281.756700 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -87.236 Dist. restrs. and SS energy: 4.087 (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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -947.550751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.550751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.737280 (E_RNA) where: Base-Base interactions energy: -672.172 where: short stacking energy: -269.391 Base-Backbone interact. energy: -0.989 local terms energy: -283.576689 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -903.504029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.504029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.556685 (E_RNA) where: Base-Base interactions energy: -639.642 where: short stacking energy: -281.196 Base-Backbone interact. energy: -0.743 local terms energy: -269.171478 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -872.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.844228 (E_RNA) where: Base-Base interactions energy: -605.839 where: short stacking energy: -256.317 Base-Backbone interact. energy: -1.366 local terms energy: -268.639280 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1120.966337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.966337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.559146 (E_RNA) where: Base-Base interactions energy: -780.974 where: short stacking energy: -319.782 Base-Backbone interact. energy: -0.366 local terms energy: -341.218776 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1089.238378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.238378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.763871 (E_RNA) where: Base-Base interactions energy: -761.043 where: short stacking energy: -329.487 Base-Backbone interact. energy: 0.088 local terms energy: -330.808496 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -95.059 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1089.497544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.497544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.336045 (E_RNA) where: Base-Base interactions energy: -765.312 where: short stacking energy: -322.990 Base-Backbone interact. energy: -0.944 local terms energy: -326.079900 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -101.015 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1054.596142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.596142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.292306 (E_RNA) where: Base-Base interactions energy: -747.013 where: short stacking energy: -311.169 Base-Backbone interact. energy: -0.441 local terms energy: -310.838705 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 3.696 (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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1025.638916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.638916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.204662 (E_RNA) where: Base-Base interactions energy: -709.234 where: short stacking energy: -297.048 Base-Backbone interact. energy: -1.763 local terms energy: -318.207586 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -98.701 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -989.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.329999 (E_RNA) where: Base-Base interactions energy: -702.136 where: short stacking energy: -298.050 Base-Backbone interact. energy: 1.268 local terms energy: -289.462637 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -90.128 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -953.806782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.806782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.963626 (E_RNA) where: Base-Base interactions energy: -670.131 where: short stacking energy: -270.043 Base-Backbone interact. energy: -0.746 local terms energy: -285.086749 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: 2.157 (S_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: 481 Temperature: 1.250000 Total energy: -944.829088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.829088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.124575 (E_RNA) where: Base-Base interactions energy: -661.547 where: short stacking energy: -272.376 Base-Backbone interact. energy: -0.878 local terms energy: -288.699267 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -81.049 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -869.033515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.033515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.122037 (E_RNA) where: Base-Base interactions energy: -625.533 where: short stacking energy: -243.498 Base-Backbone interact. energy: 0.848 local terms energy: -251.437755 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -68.664 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -864.190402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.288272 (E_RNA) where: Base-Base interactions energy: -622.866 where: short stacking energy: -257.431 Base-Backbone interact. energy: 0.374 local terms energy: -245.796220 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1144.099331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.099331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.893011 (E_RNA) where: Base-Base interactions energy: -801.341 where: short stacking energy: -340.074 Base-Backbone interact. energy: -0.504 local terms energy: -345.048260 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -101.297 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1101.237572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.237572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.536258 (E_RNA) where: Base-Base interactions energy: -762.989 where: short stacking energy: -318.925 Base-Backbone interact. energy: -0.849 local terms energy: -338.698616 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1062.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.755090 (E_RNA) where: Base-Base interactions energy: -750.505 where: short stacking energy: -306.772 Base-Backbone interact. energy: -1.370 local terms energy: -313.880528 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -90.403 Dist. restrs. and SS energy: 2.825 (S_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: 482 Temperature: 1.050000 Total energy: -1057.867032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.394801 (E_RNA) where: Base-Base interactions energy: -750.885 where: short stacking energy: -320.499 Base-Backbone interact. energy: -1.606 local terms energy: -307.903222 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -93.908 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1038.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.285438 (E_RNA) where: Base-Base interactions energy: -724.812 where: short stacking energy: -296.894 Base-Backbone interact. energy: -1.120 local terms energy: -318.352946 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -68.678 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -95.501 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -991.372370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.372370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.004331 (E_RNA) where: Base-Base interactions energy: -693.763 where: short stacking energy: -284.347 Base-Backbone interact. energy: -0.352 local terms energy: -297.889863 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -80.525 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -948.847691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.847691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.806843 (E_RNA) where: Base-Base interactions energy: -677.214 where: short stacking energy: -267.519 Base-Backbone interact. energy: -0.023 local terms energy: -275.570325 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -82.471 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -908.135393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.135393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.862991 (E_RNA) where: Base-Base interactions energy: -637.626 where: short stacking energy: -269.707 Base-Backbone interact. energy: -0.008 local terms energy: -279.228835 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: 8.728 (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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -822.989653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.989653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.209181 (E_RNA) where: Base-Base interactions energy: -573.233 where: short stacking energy: -219.155 Base-Backbone interact. energy: -1.593 local terms energy: -254.383054 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -853.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.409085 (E_RNA) where: Base-Base interactions energy: -614.347 where: short stacking energy: -251.227 Base-Backbone interact. energy: 0.208 local terms energy: -244.270234 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1121.563509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.563509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.176798 (E_RNA) where: Base-Base interactions energy: -777.021 where: short stacking energy: -333.816 Base-Backbone interact. energy: -0.874 local terms energy: -346.281596 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: 2.613 (S_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: 483 Temperature: 0.950000 Total energy: -1085.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.004344 (E_RNA) where: Base-Base interactions energy: -752.186 where: short stacking energy: -315.603 Base-Backbone interact. energy: -1.978 local terms energy: -333.840871 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -92.342 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1067.794873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.794873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.983147 (E_RNA) where: Base-Base interactions energy: -747.677 where: short stacking energy: -307.599 Base-Backbone interact. energy: 1.095 local terms energy: -322.400918 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1059.778145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.778145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.341516 (E_RNA) where: Base-Base interactions energy: -757.058 where: short stacking energy: -326.510 Base-Backbone interact. energy: -0.278 local terms energy: -306.005633 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1040.277585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.277585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.773807 (E_RNA) where: Base-Base interactions energy: -749.020 where: short stacking energy: -302.775 Base-Backbone interact. energy: -0.039 local terms energy: -293.715336 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -96.658 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -997.938053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.948561 (E_RNA) where: Base-Base interactions energy: -697.581 where: short stacking energy: -309.257 Base-Backbone interact. energy: 0.588 local terms energy: -302.955327 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -970.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.323714 (E_RNA) where: Base-Base interactions energy: -674.712 where: short stacking energy: -291.668 Base-Backbone interact. energy: -1.081 local terms energy: -299.530641 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -88.205 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -888.592510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.592510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.720191 (E_RNA) where: Base-Base interactions energy: -631.962 where: short stacking energy: -271.247 Base-Backbone interact. energy: 0.885 local terms energy: -270.643388 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: 13.128 (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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -891.840069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.840069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.222725 (E_RNA) where: Base-Base interactions energy: -642.587 where: short stacking energy: -260.438 Base-Backbone interact. energy: 0.008 local terms energy: -251.643339 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -843.146844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.146844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.754124 (E_RNA) where: Base-Base interactions energy: -611.149 where: short stacking energy: -243.140 Base-Backbone interact. energy: 0.127 local terms energy: -241.732039 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1149.089035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.089035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.004807 (E_RNA) where: Base-Base interactions energy: -794.053 where: short stacking energy: -342.341 Base-Backbone interact. energy: 0.127 local terms energy: -358.078948 where: bonds (distance) C4'-P energy: -63.664 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -95.693 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1085.975623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.975623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.150226 (E_RNA) where: Base-Base interactions energy: -755.450 where: short stacking energy: -310.462 Base-Backbone interact. energy: -0.180 local terms energy: -332.520367 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -96.249 Dist. restrs. and SS energy: 2.175 (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: 484 Temperature: 1.000000 Total energy: -1080.165960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.165960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.850899 (E_RNA) where: Base-Base interactions energy: -754.491 where: short stacking energy: -303.407 Base-Backbone interact. energy: -1.849 local terms energy: -324.510731 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -69.003 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -89.163 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1069.292427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.292427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.456151 (E_RNA) where: Base-Base interactions energy: -739.274 where: short stacking energy: -310.590 Base-Backbone interact. energy: -1.417 local terms energy: -331.764828 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -99.090 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1004.380845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.380845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.634086 (E_RNA) where: Base-Base interactions energy: -708.797 where: short stacking energy: -304.061 Base-Backbone interact. energy: 0.447 local terms energy: -297.283899 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1032.493267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.493267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.625635 (E_RNA) where: Base-Base interactions energy: -744.350 where: short stacking energy: -304.801 Base-Backbone interact. energy: -0.284 local terms energy: -289.991991 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -80.760 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -963.799367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.799367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.967317 (E_RNA) where: Base-Base interactions energy: -682.133 where: short stacking energy: -273.071 Base-Backbone interact. energy: -0.862 local terms energy: -285.972335 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -85.493 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -888.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.547901 (E_RNA) where: Base-Base interactions energy: -620.971 where: short stacking energy: -260.666 Base-Backbone interact. energy: 2.008 local terms energy: -281.584990 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -79.458 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -854.581256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.581256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.654757 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -254.615 Base-Backbone interact. energy: -0.669 local terms energy: -275.440570 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -886.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.243364 (E_RNA) where: Base-Base interactions energy: -640.043 where: short stacking energy: -270.778 Base-Backbone interact. energy: -1.147 local terms energy: -249.053532 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1168.593909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.593909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.345471 (E_RNA) where: Base-Base interactions energy: -801.709 where: short stacking energy: -344.621 Base-Backbone interact. energy: -0.304 local terms energy: -369.332578 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -56.610 tors. eta vs tors. theta energy: -102.470 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1101.297284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.297284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.600930 (E_RNA) where: Base-Base interactions energy: -779.130 where: short stacking energy: -328.673 Base-Backbone interact. energy: -0.895 local terms energy: -322.575478 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1061.075096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.075096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.126992 (E_RNA) where: Base-Base interactions energy: -755.485 where: short stacking energy: -316.679 Base-Backbone interact. energy: -2.632 local terms energy: -306.010421 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -90.328 Dist. restrs. and SS energy: 3.052 (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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1025.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.445845 (E_RNA) where: Base-Base interactions energy: -718.594 where: short stacking energy: -287.813 Base-Backbone interact. energy: -1.451 local terms energy: -307.400207 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1043.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.903557 (E_RNA) where: Base-Base interactions energy: -728.090 where: short stacking energy: -311.425 Base-Backbone interact. energy: -2.205 local terms energy: -315.609021 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 2.247 (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: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -975.848984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.848984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.409627 (E_RNA) where: Base-Base interactions energy: -681.640 where: short stacking energy: -291.924 Base-Backbone interact. energy: -2.063 local terms energy: -298.706326 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -83.082 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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -993.710344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.710344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.471310 (E_RNA) where: Base-Base interactions energy: -709.995 where: short stacking energy: -292.023 Base-Backbone interact. energy: -1.099 local terms energy: -285.376551 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -87.853 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -854.627696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.627696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.141505 (E_RNA) where: Base-Base interactions energy: -621.829 where: short stacking energy: -256.154 Base-Backbone interact. energy: 0.137 local terms energy: -239.448857 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -853.924950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.924950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.801334 (E_RNA) where: Base-Base interactions energy: -597.308 where: short stacking energy: -238.676 Base-Backbone interact. energy: -0.556 local terms energy: -263.937319 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -875.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.326939 (E_RNA) where: Base-Base interactions energy: -618.752 where: short stacking energy: -255.745 Base-Backbone interact. energy: 2.197 local terms energy: -261.772628 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1134.327277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.327277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.296881 (E_RNA) where: Base-Base interactions energy: -786.898 where: short stacking energy: -333.974 Base-Backbone interact. energy: -0.837 local terms energy: -348.562267 where: bonds (distance) C4'-P energy: -65.362 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -98.187 Dist. restrs. and SS energy: 1.970 (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: 486 Temperature: 0.950000 Total energy: -1098.135207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.135207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.279649 (E_RNA) where: Base-Base interactions energy: -773.460 where: short stacking energy: -326.503 Base-Backbone interact. energy: -1.201 local terms energy: -324.618375 where: bonds (distance) C4'-P energy: -62.665 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1048.858748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.858748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.793970 (E_RNA) where: Base-Base interactions energy: -748.741 where: short stacking energy: -321.800 Base-Backbone interact. energy: -0.027 local terms energy: -304.026310 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -92.178 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1047.207713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.207713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.217173 (E_RNA) where: Base-Base interactions energy: -729.977 where: short stacking energy: -316.721 Base-Backbone interact. energy: 0.120 local terms energy: -321.360070 where: bonds (distance) C4'-P energy: -64.356 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 4.009 (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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1041.706182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.349481 (E_RNA) where: Base-Base interactions energy: -730.510 where: short stacking energy: -302.179 Base-Backbone interact. energy: -0.426 local terms energy: -313.412726 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -92.572 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -980.936884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.936884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.575043 (E_RNA) where: Base-Base interactions energy: -673.018 where: short stacking energy: -285.352 Base-Backbone interact. energy: -2.291 local terms energy: -308.265272 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -995.505586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.505586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.290049 (E_RNA) where: Base-Base interactions energy: -702.584 where: short stacking energy: -288.273 Base-Backbone interact. energy: 0.941 local terms energy: -294.646528 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -82.938 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -883.547104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.547104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.836313 (E_RNA) where: Base-Base interactions energy: -618.902 where: short stacking energy: -258.431 Base-Backbone interact. energy: -0.901 local terms energy: -272.033930 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -73.641 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -928.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.443948 (E_RNA) where: Base-Base interactions energy: -657.874 where: short stacking energy: -284.905 Base-Backbone interact. energy: -1.435 local terms energy: -272.135067 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: 3.219 (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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -845.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.981018 (E_RNA) where: Base-Base interactions energy: -596.044 where: short stacking energy: -255.919 Base-Backbone interact. energy: -1.026 local terms energy: -255.910536 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1125.733919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.733919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.892885 (E_RNA) where: Base-Base interactions energy: -787.484 where: short stacking energy: -330.013 Base-Backbone interact. energy: -0.376 local terms energy: -340.032708 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -72.281 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -90.774 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1095.559537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.559537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.247841 (E_RNA) where: Base-Base interactions energy: -778.503 where: short stacking energy: -306.050 Base-Backbone interact. energy: -0.901 local terms energy: -317.843565 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -85.964 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1078.501047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.501047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.534717 (E_RNA) where: Base-Base interactions energy: -756.168 where: short stacking energy: -317.057 Base-Backbone interact. energy: 0.394 local terms energy: -326.760931 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -93.639 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1040.024669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.024669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.116888 (E_RNA) where: Base-Base interactions energy: -714.589 where: short stacking energy: -311.756 Base-Backbone interact. energy: 0.217 local terms energy: -326.744240 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -89.882 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1044.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.610857 (E_RNA) where: Base-Base interactions energy: -721.925 where: short stacking energy: -317.372 Base-Backbone interact. energy: -0.617 local terms energy: -324.068425 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -97.699 Dist. restrs. and SS energy: 2.356 (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: 487 Temperature: 1.150000 Total energy: -1010.482913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.482913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.254752 (E_RNA) where: Base-Base interactions energy: -699.804 where: short stacking energy: -285.644 Base-Backbone interact. energy: -1.359 local terms energy: -311.091523 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -988.512193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.512193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.785607 (E_RNA) where: Base-Base interactions energy: -695.239 where: short stacking energy: -289.746 Base-Backbone interact. energy: -1.440 local terms energy: -299.106996 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -88.550 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -890.940975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.940975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.306614 (E_RNA) where: Base-Base interactions energy: -606.469 where: short stacking energy: -258.279 Base-Backbone interact. energy: -0.885 local terms energy: -290.952679 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -73.997 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -885.732142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.732142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.378509 (E_RNA) where: Base-Base interactions energy: -632.826 where: short stacking energy: -273.917 Base-Backbone interact. energy: 0.757 local terms energy: -259.309535 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 5.646 (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: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -840.832495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.832495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.741851 (E_RNA) where: Base-Base interactions energy: -600.425 where: short stacking energy: -246.146 Base-Backbone interact. energy: -0.728 local terms energy: -254.588541 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: 14.909 (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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1131.555937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.555937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.095739 (E_RNA) where: Base-Base interactions energy: -778.625 where: short stacking energy: -339.166 Base-Backbone interact. energy: -0.482 local terms energy: -354.988685 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -103.909 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1092.837033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.837033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.412973 (E_RNA) where: Base-Base interactions energy: -751.454 where: short stacking energy: -332.151 Base-Backbone interact. energy: -2.462 local terms energy: -340.496049 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -68.378 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1085.685130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.685130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.657968 (E_RNA) where: Base-Base interactions energy: -761.798 where: short stacking energy: -322.682 Base-Backbone interact. energy: -2.765 local terms energy: -325.094764 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -97.688 Dist. restrs. and SS energy: 3.973 (S_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: 488 Temperature: 1.050000 Total energy: -1042.225572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.225572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.647534 (E_RNA) where: Base-Base interactions energy: -714.010 where: short stacking energy: -298.258 Base-Backbone interact. energy: -1.134 local terms energy: -329.503449 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -67.955 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -90.417 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1034.886422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.886422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.524037 (E_RNA) where: Base-Base interactions energy: -723.904 where: short stacking energy: -307.300 Base-Backbone interact. energy: -0.444 local terms energy: -314.176039 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -87.800 Dist. restrs. and SS energy: 3.638 (S_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: 488 Temperature: 1.150000 Total energy: -1005.801491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.801491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.919576 (E_RNA) where: Base-Base interactions energy: -711.640 where: short stacking energy: -287.096 Base-Backbone interact. energy: -1.295 local terms energy: -293.984637 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -936.682216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.682216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.779853 (E_RNA) where: Base-Base interactions energy: -671.248 where: short stacking energy: -262.461 Base-Backbone interact. energy: -0.393 local terms energy: -266.138796 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -875.472252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.472252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.088791 (E_RNA) where: Base-Base interactions energy: -623.180 where: short stacking energy: -254.422 Base-Backbone interact. energy: -0.228 local terms energy: -258.681249 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -839.684878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.684878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.119348 (E_RNA) where: Base-Base interactions energy: -601.719 where: short stacking energy: -236.006 Base-Backbone interact. energy: -0.719 local terms energy: -251.681014 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 14.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -872.066630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.066630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.916695 (E_RNA) where: Base-Base interactions energy: -625.073 where: short stacking energy: -259.559 Base-Backbone interact. energy: -0.096 local terms energy: -253.748338 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1147.528632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.528632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.219368 (E_RNA) where: Base-Base interactions energy: -802.746 where: short stacking energy: -343.402 Base-Backbone interact. energy: -2.669 local terms energy: -343.804430 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1085.829508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.829508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.556710 (E_RNA) where: Base-Base interactions energy: -760.952 where: short stacking energy: -315.103 Base-Backbone interact. energy: 1.321 local terms energy: -328.925794 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -99.055 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1080.348586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.348586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.189616 (E_RNA) where: Base-Base interactions energy: -745.627 where: short stacking energy: -314.406 Base-Backbone interact. energy: -0.813 local terms energy: -337.749021 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -91.983 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1042.007217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.007217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.466515 (E_RNA) where: Base-Base interactions energy: -731.340 where: short stacking energy: -316.301 Base-Backbone interact. energy: -1.238 local terms energy: -311.888836 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -68.981 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -93.948 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1033.545486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.545486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.130877 (E_RNA) where: Base-Base interactions energy: -722.252 where: short stacking energy: -291.748 Base-Backbone interact. energy: -1.581 local terms energy: -312.297991 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -90.031 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1017.860855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.860855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.687937 (E_RNA) where: Base-Base interactions energy: -730.518 where: short stacking energy: -291.991 Base-Backbone interact. energy: -0.274 local terms energy: -288.896520 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -90.932 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -948.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.021422 (E_RNA) where: Base-Base interactions energy: -662.983 where: short stacking energy: -270.370 Base-Backbone interact. energy: -0.498 local terms energy: -287.539937 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: 2.478 (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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -919.020918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.020918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.217564 (E_RNA) where: Base-Base interactions energy: -658.754 where: short stacking energy: -275.949 Base-Backbone interact. energy: -2.708 local terms energy: -265.754790 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -85.482 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -854.765349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.765349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.702979 (E_RNA) where: Base-Base interactions energy: -596.525 where: short stacking energy: -238.735 Base-Backbone interact. energy: -1.430 local terms energy: -270.748148 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -78.643 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -853.745378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.745378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.440311 (E_RNA) where: Base-Base interactions energy: -627.383 where: short stacking energy: -256.120 Base-Backbone interact. energy: 3.445 local terms energy: -234.502222 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 4.695 (S_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: 490 Temperature: 0.900000 Total energy: -1130.107524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.107524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.296302 (E_RNA) where: Base-Base interactions energy: -789.140 where: short stacking energy: -333.921 Base-Backbone interact. energy: -0.121 local terms energy: -343.036011 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -98.530 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1099.296293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.296293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.076944 (E_RNA) where: Base-Base interactions energy: -767.583 where: short stacking energy: -322.458 Base-Backbone interact. energy: -0.835 local terms energy: -333.659070 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -91.897 Dist. restrs. and SS energy: 2.781 (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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1055.912601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.912601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.630255 (E_RNA) where: Base-Base interactions energy: -750.207 where: short stacking energy: -320.071 Base-Backbone interact. energy: -1.099 local terms energy: -306.323934 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -91.830 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1028.005821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.005821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.570565 (E_RNA) where: Base-Base interactions energy: -711.789 where: short stacking energy: -296.209 Base-Backbone interact. energy: -0.252 local terms energy: -320.529360 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -90.858 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1032.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.872327 (E_RNA) where: Base-Base interactions energy: -721.782 where: short stacking energy: -307.381 Base-Backbone interact. energy: -0.227 local terms energy: -314.864062 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -96.639 Dist. restrs. and SS energy: 4.220 (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: 490 Temperature: 1.150000 Total energy: -1021.073605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.073605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.472318 (E_RNA) where: Base-Base interactions energy: -732.387 where: short stacking energy: -318.019 Base-Backbone interact. energy: 1.159 local terms energy: -290.244639 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -91.674 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -947.953971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.953971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.151559 (E_RNA) where: Base-Base interactions energy: -663.387 where: short stacking energy: -275.862 Base-Backbone interact. energy: 4.825 local terms energy: -291.589522 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -88.320 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -881.935007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.935007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.532420 (E_RNA) where: Base-Base interactions energy: -617.869 where: short stacking energy: -258.913 Base-Backbone interact. energy: -1.898 local terms energy: -270.765785 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -883.134055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.134055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.110184 (E_RNA) where: Base-Base interactions energy: -612.541 where: short stacking energy: -264.800 Base-Backbone interact. energy: -0.517 local terms energy: -277.052843 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -78.474 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: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -892.866963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.866963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.693557 (E_RNA) where: Base-Base interactions energy: -624.667 where: short stacking energy: -247.945 Base-Backbone interact. energy: -1.208 local terms energy: -273.818443 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1127.725834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.725834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.555964 (E_RNA) where: Base-Base interactions energy: -778.542 where: short stacking energy: -335.514 Base-Backbone interact. energy: -0.405 local terms energy: -350.609113 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -96.188 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1093.550979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.550979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.175685 (E_RNA) where: Base-Base interactions energy: -746.715 where: short stacking energy: -322.037 Base-Backbone interact. energy: 0.327 local terms energy: -349.787120 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -56.536 tors. eta vs tors. theta energy: -95.505 Dist. restrs. and SS energy: 2.625 (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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1073.471735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.471735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.243551 (E_RNA) where: Base-Base interactions energy: -766.048 where: short stacking energy: -322.086 Base-Backbone interact. energy: -0.192 local terms energy: -311.004089 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -88.475 Dist. restrs. and SS energy: 3.772 (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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1054.542634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.542634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.457758 (E_RNA) where: Base-Base interactions energy: -736.442 where: short stacking energy: -316.256 Base-Backbone interact. energy: -3.342 local terms energy: -316.673727 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -89.490 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1026.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.482333 (E_RNA) where: Base-Base interactions energy: -723.234 where: short stacking energy: -308.970 Base-Backbone interact. energy: -1.227 local terms energy: -310.021892 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -69.201 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -93.835 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -998.221047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.221047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.268900 (E_RNA) where: Base-Base interactions energy: -699.573 where: short stacking energy: -279.796 Base-Backbone interact. energy: 0.163 local terms energy: -300.858712 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -88.927 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -958.317117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.317117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.531176 (E_RNA) where: Base-Base interactions energy: -679.170 where: short stacking energy: -276.626 Base-Backbone interact. energy: -0.556 local terms energy: -283.805239 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: 5.214 (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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -906.903996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.903996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.343771 (E_RNA) where: Base-Base interactions energy: -653.065 where: short stacking energy: -275.190 Base-Backbone interact. energy: -0.171 local terms energy: -258.108063 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -878.936489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.936489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.050429 (E_RNA) where: Base-Base interactions energy: -617.887 where: short stacking energy: -252.377 Base-Backbone interact. energy: -0.691 local terms energy: -267.472479 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -872.600469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.600469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.277001 (E_RNA) where: Base-Base interactions energy: -619.006 where: short stacking energy: -262.740 Base-Backbone interact. energy: -1.898 local terms energy: -255.373639 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -71.211 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: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1130.587575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.587575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.268926 (E_RNA) where: Base-Base interactions energy: -787.010 where: short stacking energy: -341.964 Base-Backbone interact. energy: 0.762 local terms energy: -346.020843 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -55.999 tors. eta vs tors. theta energy: -98.698 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1085.538402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.538402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.022707 (E_RNA) where: Base-Base interactions energy: -773.023 where: short stacking energy: -319.252 Base-Backbone interact. energy: -1.524 local terms energy: -314.475333 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -94.832 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1076.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.407818 (E_RNA) where: Base-Base interactions energy: -753.731 where: short stacking energy: -299.287 Base-Backbone interact. energy: -2.079 local terms energy: -323.597956 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -92.084 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1046.496563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.496563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.940128 (E_RNA) where: Base-Base interactions energy: -738.975 where: short stacking energy: -321.081 Base-Backbone interact. energy: -0.417 local terms energy: -310.548307 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -90.278 Dist. restrs. and SS energy: 3.444 (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: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1016.104755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.440310 (E_RNA) where: Base-Base interactions energy: -716.829 where: short stacking energy: -285.759 Base-Backbone interact. energy: -0.509 local terms energy: -300.101900 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -87.450 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1024.138710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.138710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.385785 (E_RNA) where: Base-Base interactions energy: -711.906 where: short stacking energy: -294.313 Base-Backbone interact. energy: -1.131 local terms energy: -312.348497 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -87.085 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -954.266151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.266151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.418185 (E_RNA) where: Base-Base interactions energy: -675.304 where: short stacking energy: -280.493 Base-Backbone interact. energy: 0.033 local terms energy: -285.147163 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -86.549 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -896.977258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.977258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.286304 (E_RNA) where: Base-Base interactions energy: -627.200 where: short stacking energy: -265.957 Base-Backbone interact. energy: -1.450 local terms energy: -272.636363 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -896.645676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.645676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.439173 (E_RNA) where: Base-Base interactions energy: -637.923 where: short stacking energy: -271.190 Base-Backbone interact. energy: -0.162 local terms energy: -262.354053 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -843.175169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.175169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.487920 (E_RNA) where: Base-Base interactions energy: -593.191 where: short stacking energy: -259.745 Base-Backbone interact. energy: 0.718 local terms energy: -265.015238 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: 14.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1139.402781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.402781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.858200 (E_RNA) where: Base-Base interactions energy: -804.192 where: short stacking energy: -359.198 Base-Backbone interact. energy: -0.312 local terms energy: -337.354158 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1105.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.501669 (E_RNA) where: Base-Base interactions energy: -764.104 where: short stacking energy: -321.008 Base-Backbone interact. energy: -1.065 local terms energy: -341.332620 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -56.038 tors. eta vs tors. theta energy: -93.527 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1075.222477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.222477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.470749 (E_RNA) where: Base-Base interactions energy: -745.112 where: short stacking energy: -305.268 Base-Backbone interact. energy: -0.670 local terms energy: -332.688836 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -92.496 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1040.859679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.859679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.086930 (E_RNA) where: Base-Base interactions energy: -723.131 where: short stacking energy: -307.389 Base-Backbone interact. energy: -1.399 local terms energy: -317.557135 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -95.707 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1011.200146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.200146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.663034 (E_RNA) where: Base-Base interactions energy: -705.793 where: short stacking energy: -306.118 Base-Backbone interact. energy: -1.276 local terms energy: -307.594178 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -87.747 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1029.302756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.302756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.036766 (E_RNA) where: Base-Base interactions energy: -725.234 where: short stacking energy: -303.057 Base-Backbone interact. energy: 1.194 local terms energy: -305.997004 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -967.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.356606 (E_RNA) where: Base-Base interactions energy: -668.533 where: short stacking energy: -279.211 Base-Backbone interact. energy: -1.738 local terms energy: -301.085426 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -93.126 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -894.729380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.729380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.565647 (E_RNA) where: Base-Base interactions energy: -638.039 where: short stacking energy: -271.553 Base-Backbone interact. energy: -0.988 local terms energy: -263.538731 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -83.171 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -857.939380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.939380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.136366 (E_RNA) where: Base-Base interactions energy: -606.328 where: short stacking energy: -248.042 Base-Backbone interact. energy: -2.059 local terms energy: -255.748775 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -73.040 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -831.768430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.768430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.311063 (E_RNA) where: Base-Base interactions energy: -599.461 where: short stacking energy: -232.866 Base-Backbone interact. energy: -0.732 local terms energy: -236.118069 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1124.574799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.574799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.752086 (E_RNA) where: Base-Base interactions energy: -786.625 where: short stacking energy: -340.327 Base-Backbone interact. energy: -0.918 local terms energy: -339.208307 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -95.995 Dist. restrs. and SS energy: 2.177 (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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1109.244738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.244738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.833711 (E_RNA) where: Base-Base interactions energy: -777.080 where: short stacking energy: -330.740 Base-Backbone interact. energy: 0.307 local terms energy: -334.060282 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -97.807 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1065.369602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.369602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.326956 (E_RNA) where: Base-Base interactions energy: -750.715 where: short stacking energy: -317.596 Base-Backbone interact. energy: -2.208 local terms energy: -316.403258 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -97.351 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1046.232324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.232324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.745293 (E_RNA) where: Base-Base interactions energy: -733.850 where: short stacking energy: -319.457 Base-Backbone interact. energy: -0.795 local terms energy: -315.100058 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -98.100 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1022.681609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.681609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.407236 (E_RNA) where: Base-Base interactions energy: -726.342 where: short stacking energy: -299.547 Base-Backbone interact. energy: 1.371 local terms energy: -301.436459 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -92.160 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1001.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.778623 (E_RNA) where: Base-Base interactions energy: -704.402 where: short stacking energy: -296.314 Base-Backbone interact. energy: -0.176 local terms energy: -300.200412 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -979.574459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.574459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.334114 (E_RNA) where: Base-Base interactions energy: -682.276 where: short stacking energy: -288.757 Base-Backbone interact. energy: -1.638 local terms energy: -300.420314 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -87.758 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -901.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.235713 (E_RNA) where: Base-Base interactions energy: -635.094 where: short stacking energy: -276.729 Base-Backbone interact. energy: -1.711 local terms energy: -272.430362 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -906.816970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.816970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.928936 (E_RNA) where: Base-Base interactions energy: -643.363 where: short stacking energy: -258.160 Base-Backbone interact. energy: 1.389 local terms energy: -266.954579 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -76.898 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -863.831535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.831535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.317044 (E_RNA) where: Base-Base interactions energy: -615.487 where: short stacking energy: -262.376 Base-Backbone interact. energy: -1.127 local terms energy: -251.702502 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1123.383672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.383672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.084230 (E_RNA) where: Base-Base interactions energy: -779.788 where: short stacking energy: -334.679 Base-Backbone interact. energy: -1.134 local terms energy: -345.162688 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -98.656 Dist. restrs. and SS energy: 2.701 (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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1095.708023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.708023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.096454 (E_RNA) where: Base-Base interactions energy: -759.392 where: short stacking energy: -332.438 Base-Backbone interact. energy: 0.877 local terms energy: -339.581716 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -103.025 Dist. restrs. and SS energy: 2.388 (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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1062.984628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.984628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.246215 (E_RNA) where: Base-Base interactions energy: -746.645 where: short stacking energy: -315.810 Base-Backbone interact. energy: -0.150 local terms energy: -317.450676 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -89.010 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1042.477868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.477868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.265537 (E_RNA) where: Base-Base interactions energy: -728.216 where: short stacking energy: -306.639 Base-Backbone interact. energy: -0.951 local terms energy: -316.098061 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 2.788 (S_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: 495 Temperature: 1.100000 Total energy: -1021.125309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.125309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.224391 (E_RNA) where: Base-Base interactions energy: -723.205 where: short stacking energy: -312.850 Base-Backbone interact. energy: -1.186 local terms energy: -303.833919 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -998.249692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.249692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.118921 (E_RNA) where: Base-Base interactions energy: -702.491 where: short stacking energy: -302.081 Base-Backbone interact. energy: -2.157 local terms energy: -296.470896 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -93.468 Dist. restrs. and SS energy: 2.869 (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: 495 Temperature: 1.200000 Total energy: -957.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.893709 (E_RNA) where: Base-Base interactions energy: -666.340 where: short stacking energy: -275.426 Base-Backbone interact. energy: -0.687 local terms energy: -297.867124 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -907.632537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.632537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.534945 (E_RNA) where: Base-Base interactions energy: -642.591 where: short stacking energy: -276.955 Base-Backbone interact. energy: 0.391 local terms energy: -272.335591 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -877.017630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.017630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.128131 (E_RNA) where: Base-Base interactions energy: -622.557 where: short stacking energy: -256.353 Base-Backbone interact. energy: -0.569 local terms energy: -259.002148 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -874.667633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.667633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.757828 (E_RNA) where: Base-Base interactions energy: -619.639 where: short stacking energy: -258.411 Base-Backbone interact. energy: 0.978 local terms energy: -262.097324 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -75.134 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1119.547296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.547296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.997219 (E_RNA) where: Base-Base interactions energy: -786.875 where: short stacking energy: -342.909 Base-Backbone interact. energy: -2.252 local terms energy: -333.870576 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -97.311 Dist. restrs. and SS energy: 3.450 (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: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1088.722809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.722809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.582534 (E_RNA) where: Base-Base interactions energy: -754.386 where: short stacking energy: -308.750 Base-Backbone interact. energy: -1.382 local terms energy: -335.815107 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1057.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.539280 (E_RNA) where: Base-Base interactions energy: -742.003 where: short stacking energy: -315.448 Base-Backbone interact. energy: 3.746 local terms energy: -323.282864 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -88.616 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1059.058723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.058723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.566848 (E_RNA) where: Base-Base interactions energy: -750.037 where: short stacking energy: -304.220 Base-Backbone interact. energy: -0.602 local terms energy: -311.927908 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1038.329941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.329941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.543510 (E_RNA) where: Base-Base interactions energy: -723.277 where: short stacking energy: -305.253 Base-Backbone interact. energy: 0.343 local terms energy: -316.609619 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -91.332 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -998.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.325534 (E_RNA) where: Base-Base interactions energy: -704.234 where: short stacking energy: -296.911 Base-Backbone interact. energy: -0.898 local terms energy: -298.193726 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -84.572 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -976.410425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.410425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.540862 (E_RNA) where: Base-Base interactions energy: -687.439 where: short stacking energy: -297.885 Base-Backbone interact. energy: -1.429 local terms energy: -291.672924 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -83.940 Dist. restrs. and SS energy: 4.130 (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: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -919.939659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.939659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.101595 (E_RNA) where: Base-Base interactions energy: -649.497 where: short stacking energy: -264.736 Base-Backbone interact. energy: 0.395 local terms energy: -275.999900 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -74.825 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -901.874285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.874285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.097659 (E_RNA) where: Base-Base interactions energy: -644.796 where: short stacking energy: -258.927 Base-Backbone interact. energy: -0.690 local terms energy: -260.611929 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -899.355061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.355061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.747813 (E_RNA) where: Base-Base interactions energy: -649.428 where: short stacking energy: -272.730 Base-Backbone interact. energy: 1.936 local terms energy: -256.255447 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1119.779473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.779473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.043507 (E_RNA) where: Base-Base interactions energy: -774.657 where: short stacking energy: -323.997 Base-Backbone interact. energy: -1.671 local terms energy: -345.716076 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -97.877 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1095.337156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.337156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.345304 (E_RNA) where: Base-Base interactions energy: -752.974 where: short stacking energy: -303.500 Base-Backbone interact. energy: -0.320 local terms energy: -344.050849 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -54.379 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1072.164998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.164998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.995552 (E_RNA) where: Base-Base interactions energy: -753.514 where: short stacking energy: -324.512 Base-Backbone interact. energy: -0.766 local terms energy: -318.714845 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -89.206 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1059.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.674667 (E_RNA) where: Base-Base interactions energy: -738.383 where: short stacking energy: -311.927 Base-Backbone interact. energy: -1.592 local terms energy: -322.699966 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -94.993 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1059.796335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.796335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.574431 (E_RNA) where: Base-Base interactions energy: -735.859 where: short stacking energy: -308.499 Base-Backbone interact. energy: -0.705 local terms energy: -325.010463 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -98.456 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1011.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.885169 (E_RNA) where: Base-Base interactions energy: -724.699 where: short stacking energy: -297.776 Base-Backbone interact. energy: 1.111 local terms energy: -291.297308 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: 3.394 (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: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -979.492015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.492015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.789697 (E_RNA) where: Base-Base interactions energy: -691.517 where: short stacking energy: -287.888 Base-Backbone interact. energy: 0.863 local terms energy: -291.135285 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -938.290526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.290526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.783178 (E_RNA) where: Base-Base interactions energy: -665.541 where: short stacking energy: -273.351 Base-Backbone interact. energy: 1.987 local terms energy: -280.229189 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -81.666 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -874.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.909214 (E_RNA) where: Base-Base interactions energy: -611.076 where: short stacking energy: -254.585 Base-Backbone interact. energy: -1.596 local terms energy: -269.237510 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -881.629434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.629434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.819614 (E_RNA) where: Base-Base interactions energy: -612.179 where: short stacking energy: -258.887 Base-Backbone interact. energy: -0.771 local terms energy: -273.869289 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: 5.190 (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: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1117.990422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.990422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.344741 (E_RNA) where: Base-Base interactions energy: -788.601 where: short stacking energy: -332.167 Base-Backbone interact. energy: -0.847 local terms energy: -330.896945 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -99.029 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1113.534053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.534053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.668582 (E_RNA) where: Base-Base interactions energy: -775.770 where: short stacking energy: -321.740 Base-Backbone interact. energy: -1.179 local terms energy: -339.720006 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -70.935 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -92.809 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1069.552353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.552353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.411864 (E_RNA) where: Base-Base interactions energy: -747.859 where: short stacking energy: -313.531 Base-Backbone interact. energy: -0.875 local terms energy: -322.677980 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1054.952411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.952411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.507020 (E_RNA) where: Base-Base interactions energy: -760.944 where: short stacking energy: -322.299 Base-Backbone interact. energy: 0.246 local terms energy: -296.808971 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -98.053 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1056.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.358131 (E_RNA) where: Base-Base interactions energy: -738.196 where: short stacking energy: -297.889 Base-Backbone interact. energy: -1.106 local terms energy: -321.056617 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -84.000 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -972.466229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.466229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.746592 (E_RNA) where: Base-Base interactions energy: -684.566 where: short stacking energy: -282.584 Base-Backbone interact. energy: -3.095 local terms energy: -287.086017 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: 2.280 (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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -960.610433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.610433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.223958 (E_RNA) where: Base-Base interactions energy: -672.287 where: short stacking energy: -296.333 Base-Backbone interact. energy: -0.777 local terms energy: -291.160033 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -933.413935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.413935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.611751 (E_RNA) where: Base-Base interactions energy: -660.121 where: short stacking energy: -278.312 Base-Backbone interact. energy: -0.417 local terms energy: -275.074041 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -899.610905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.610905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.935336 (E_RNA) where: Base-Base interactions energy: -633.669 where: short stacking energy: -272.097 Base-Backbone interact. energy: 0.734 local terms energy: -270.999740 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -898.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.686094 (E_RNA) where: Base-Base interactions energy: -656.346 where: short stacking energy: -282.021 Base-Backbone interact. energy: 0.996 local terms energy: -251.336686 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -79.938 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1119.123242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.123242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.739446 (E_RNA) where: Base-Base interactions energy: -778.879 where: short stacking energy: -328.799 Base-Backbone interact. energy: -1.259 local terms energy: -342.601935 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -103.857 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1107.900942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.900942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.163744 (E_RNA) where: Base-Base interactions energy: -776.359 where: short stacking energy: -339.669 Base-Backbone interact. energy: -1.461 local terms energy: -333.342912 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -95.345 Dist. restrs. and SS energy: 3.263 (S_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: 499 Temperature: 1.000000 Total energy: -1061.198126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.198126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.166658 (E_RNA) where: Base-Base interactions energy: -732.967 where: short stacking energy: -313.192 Base-Backbone interact. energy: -0.547 local terms energy: -328.652075 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1066.775134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.775134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.677987 (E_RNA) where: Base-Base interactions energy: -748.870 where: short stacking energy: -320.234 Base-Backbone interact. energy: -0.983 local terms energy: -319.825262 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -93.678 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1048.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.071030 (E_RNA) where: Base-Base interactions energy: -750.750 where: short stacking energy: -310.617 Base-Backbone interact. energy: -0.909 local terms energy: -297.411863 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -91.255 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1007.040269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.040269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.223777 (E_RNA) where: Base-Base interactions energy: -714.815 where: short stacking energy: -307.582 Base-Backbone interact. energy: -1.180 local terms energy: -292.229325 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -958.868696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.868696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.372426 (E_RNA) where: Base-Base interactions energy: -688.908 where: short stacking energy: -291.301 Base-Backbone interact. energy: 1.246 local terms energy: -275.710677 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -948.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.954165 (E_RNA) where: Base-Base interactions energy: -662.582 where: short stacking energy: -290.055 Base-Backbone interact. energy: 2.623 local terms energy: -292.994801 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -87.210 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -893.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.782429 (E_RNA) where: Base-Base interactions energy: -612.419 where: short stacking energy: -253.456 Base-Backbone interact. energy: 0.547 local terms energy: -287.910945 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -843.873224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.873224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.213793 (E_RNA) where: Base-Base interactions energy: -599.598 where: short stacking energy: -238.538 Base-Backbone interact. energy: -0.677 local terms energy: -248.938901 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1128.156393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.156393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.280232 (E_RNA) where: Base-Base interactions energy: -784.726 where: short stacking energy: -322.078 Base-Backbone interact. energy: 0.005 local terms energy: -345.559253 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -79.207 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -99.740 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1100.662976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.662976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.023249 (E_RNA) where: Base-Base interactions energy: -781.651 where: short stacking energy: -331.899 Base-Backbone interact. energy: -0.833 local terms energy: -320.539172 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -100.921 Dist. restrs. and SS energy: 2.360 (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: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1065.597618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.597618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.351934 (E_RNA) where: Base-Base interactions energy: -744.787 where: short stacking energy: -323.412 Base-Backbone interact. energy: 0.128 local terms energy: -321.692688 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -95.572 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1075.162820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.162820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.291050 (E_RNA) where: Base-Base interactions energy: -757.484 where: short stacking energy: -322.814 Base-Backbone interact. energy: 0.186 local terms energy: -320.993487 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 3.128 (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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -990.083926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.083926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.327963 (E_RNA) where: Base-Base interactions energy: -698.619 where: short stacking energy: -292.895 Base-Backbone interact. energy: -0.879 local terms energy: -291.830764 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -84.128 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1004.965563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.965563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.957686 (E_RNA) where: Base-Base interactions energy: -702.260 where: short stacking energy: -283.961 Base-Backbone interact. energy: -1.584 local terms energy: -303.114267 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -988.267538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.267538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.506631 (E_RNA) where: Base-Base interactions energy: -710.649 where: short stacking energy: -306.520 Base-Backbone interact. energy: -1.075 local terms energy: -279.782587 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -93.252 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -906.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.598465 (E_RNA) where: Base-Base interactions energy: -651.010 where: short stacking energy: -270.941 Base-Backbone interact. energy: -0.521 local terms energy: -257.067609 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -79.683 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -908.064798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.064798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.673251 (E_RNA) where: Base-Base interactions energy: -651.484 where: short stacking energy: -268.666 Base-Backbone interact. energy: 0.064 local terms energy: -261.253315 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -87.139 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: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -861.005777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.005777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.243828 (E_RNA) where: Base-Base interactions energy: -606.719 where: short stacking energy: -262.346 Base-Backbone interact. energy: 8.043 local terms energy: -270.568339 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -76.165 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1122.975885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.975885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.945267 (E_RNA) where: Base-Base interactions energy: -790.097 where: short stacking energy: -337.967 Base-Backbone interact. energy: -0.142 local terms energy: -335.706540 where: bonds (distance) C4'-P energy: -61.691 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -102.398 Dist. restrs. and SS energy: 2.969 (S_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: 501 Temperature: 0.950000 Total energy: -1096.397780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.397780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.158779 (E_RNA) where: Base-Base interactions energy: -763.104 where: short stacking energy: -325.929 Base-Backbone interact. energy: -1.878 local terms energy: -332.177351 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -77.332 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -96.015 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1078.447675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.447675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.060687 (E_RNA) where: Base-Base interactions energy: -760.098 where: short stacking energy: -310.705 Base-Backbone interact. energy: -0.532 local terms energy: -318.430432 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -84.679 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1042.040079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.040079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.016547 (E_RNA) where: Base-Base interactions energy: -739.802 where: short stacking energy: -304.156 Base-Backbone interact. energy: -1.261 local terms energy: -303.953307 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1009.561205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.561205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.715927 (E_RNA) where: Base-Base interactions energy: -713.900 where: short stacking energy: -296.064 Base-Backbone interact. energy: -0.917 local terms energy: -299.899655 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1011.909298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.909298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.418733 (E_RNA) where: Base-Base interactions energy: -718.451 where: short stacking energy: -298.957 Base-Backbone interact. energy: 1.064 local terms energy: -298.031806 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -980.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.290780 (E_RNA) where: Base-Base interactions energy: -683.937 where: short stacking energy: -285.232 Base-Backbone interact. energy: 1.266 local terms energy: -298.620649 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -917.963555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.963555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.233727 (E_RNA) where: Base-Base interactions energy: -640.420 where: short stacking energy: -271.400 Base-Backbone interact. energy: -0.448 local terms energy: -281.365807 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -82.627 Dist. restrs. and SS energy: 4.270 (S_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: 501 Temperature: 1.300000 Total energy: -841.898694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.898694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.227230 (E_RNA) where: Base-Base interactions energy: -595.307 where: short stacking energy: -236.105 Base-Backbone interact. energy: -0.532 local terms energy: -249.388612 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -889.022711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.022711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.596737 (E_RNA) where: Base-Base interactions energy: -627.751 where: short stacking energy: -269.780 Base-Backbone interact. energy: -1.524 local terms energy: -268.321376 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -78.193 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 42407868 moves confirmed later: 45806154 all moves confirmed: 88214022 percent of confirmed moves: 11.026753 current total energy: -1039.703379 recalc. total energy: -1039.703379 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 44907739 moves confirmed later: 48897277 all moves confirmed: 93805016 percent of confirmed moves: 11.725627 current total energy: -983.129548 recalc. total energy: -983.129548 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44354796 moves confirmed later: 48150716 all moves confirmed: 92505512 percent of confirmed moves: 11.563189 current total energy: -980.933567 recalc. total energy: -980.933567 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 51288017 moves confirmed later: 56431970 all moves confirmed: 107719987 percent of confirmed moves: 13.464998 current total energy: -982.192167 recalc. total energy: -982.192167 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 50675174 moves confirmed later: 55632798 all moves confirmed: 106307972 percent of confirmed moves: 13.288497 current total energy: -951.214168 recalc. total energy: -951.214168 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 44144176 moves confirmed later: 48171164 all moves confirmed: 92315340 percent of confirmed moves: 11.539418 current total energy: -899.825215 recalc. total energy: -899.825215 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 50456756 moves confirmed later: 55485137 all moves confirmed: 105941893 percent of confirmed moves: 13.242737 current total energy: -919.894039 recalc. total energy: -919.894039 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 48988504 moves confirmed later: 53618199 all moves confirmed: 102606703 percent of confirmed moves: 12.825838 current total energy: -842.383213 recalc. total energy: -842.383213 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 50596406 moves confirmed later: 55597472 all moves confirmed: 106193878 percent of confirmed moves: 13.274235 current total energy: -734.761944 recalc. total energy: -734.761944 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 43946851 moves confirmed later: 47574691 all moves confirmed: 91521542 percent of confirmed moves: 11.440193 current total energy: -765.070076 recalc. total energy: -765.070076 out arg RESULTS//1/DZA3-35829949_01 Time of doing 8000000 iterations: 16028.092 seconds