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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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/sfRNA-91195c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sfRNA-91195c77/inputs/seq.fa: 1 curr_seq: _uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uauugacaccugggaauagacugggagaucuucugcucuaucucaacaucagcuacuaggcacagagcgccgaaguauguagcugguggugaggaagaacacaggaucu 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((.......)))))(((((((.((.(((.(((((.((((((((((..(((.......))).......)))))))))).))))).))).)).)))))))_ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 54, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 53, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 52, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 49, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 44, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 43, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 42, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 41, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 40, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 38, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 37, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 36, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 28, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 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: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_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: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3201.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3201.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355555 (E_RNA) where: Base-Base interactions energy: -24.899 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 3651.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -761.967740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.967740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.050975 (E_RNA) where: Base-Base interactions energy: -486.231 where: short stacking energy: -229.264 Base-Backbone interact. energy: -1.552 local terms energy: -295.267795 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: 21.083 (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: 2 Temperature: 0.950000 Total energy: -684.554434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.554434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.208800 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -201.491 Base-Backbone interact. energy: -0.042 local terms energy: -274.441517 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 39.654 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -737.761739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.225707 (E_RNA) where: Base-Base interactions energy: -471.549 where: short stacking energy: -216.297 Base-Backbone interact. energy: -0.341 local terms energy: -285.335807 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 19.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -793.356595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.356595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.333802 (E_RNA) where: Base-Base interactions energy: -541.702 where: short stacking energy: -242.241 Base-Backbone interact. energy: -1.667 local terms energy: -274.964353 where: bonds (distance) C4'-P energy: -59.603 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 24.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -814.138717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.138717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.683690 (E_RNA) where: Base-Base interactions energy: -562.357 where: short stacking energy: -212.131 Base-Backbone interact. energy: -0.147 local terms energy: -275.179653 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 23.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -604.624261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.083762 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -172.998 Base-Backbone interact. energy: 1.837 local terms energy: -263.670347 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 39.460 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -591.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.697201 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -165.737 Base-Backbone interact. energy: 0.463 local terms energy: -210.242464 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 34.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -609.341862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.297104 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.167 local terms energy: -228.525464 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -834.529794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.529794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.152342 (E_RNA) where: Base-Base interactions energy: -603.748 where: short stacking energy: -267.025 Base-Backbone interact. energy: -0.342 local terms energy: -251.062322 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: 20.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -610.483594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.126679 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -179.447 Base-Backbone interact. energy: -1.508 local terms energy: -249.088523 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 28.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -796.986100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.818220 (E_RNA) where: Base-Base interactions energy: -511.791 where: short stacking energy: -237.000 Base-Backbone interact. energy: -2.612 local terms energy: -308.415973 where: bonds (distance) C4'-P energy: -74.456 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 25.832 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -828.717990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.717990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.928036 (E_RNA) where: Base-Base interactions energy: -553.746 where: short stacking energy: -244.107 Base-Backbone interact. energy: -1.539 local terms energy: -290.643356 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 17.210 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -743.760278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.760278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.102640 (E_RNA) where: Base-Base interactions energy: -501.074 where: short stacking energy: -207.286 Base-Backbone interact. energy: 5.700 local terms energy: -282.727812 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -74.840 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 34.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -947.127046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.127046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.099122 (E_RNA) where: Base-Base interactions energy: -646.786 where: short stacking energy: -266.675 Base-Backbone interact. energy: -0.995 local terms energy: -309.317991 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -76.939 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -897.673332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.673332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.519923 (E_RNA) where: Base-Base interactions energy: -624.849 where: short stacking energy: -241.114 Base-Backbone interact. energy: -2.377 local terms energy: -279.294456 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -772.647744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.647744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.053075 (E_RNA) where: Base-Base interactions energy: -539.485 where: short stacking energy: -212.007 Base-Backbone interact. energy: -0.667 local terms energy: -263.901083 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 31.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -700.398066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.398066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.133112 (E_RNA) where: Base-Base interactions energy: -456.664 where: short stacking energy: -175.554 Base-Backbone interact. energy: 0.293 local terms energy: -254.761554 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 10.735 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -896.909853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.909853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.100206 (E_RNA) where: Base-Base interactions energy: -614.336 where: short stacking energy: -249.576 Base-Backbone interact. energy: -0.860 local terms energy: -292.904200 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -701.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.099458 (E_RNA) where: Base-Base interactions energy: -462.564 where: short stacking energy: -200.737 Base-Backbone interact. energy: 1.394 local terms energy: -256.929032 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 16.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -578.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291921 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.175 local terms energy: -205.912700 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 26.267 (S_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: 4 Temperature: 0.900000 Total energy: -884.618121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.618121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.611355 (E_RNA) where: Base-Base interactions energy: -587.909 where: short stacking energy: -229.826 Base-Backbone interact. energy: 1.015 local terms energy: -309.717339 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -791.321565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.321565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.379803 (E_RNA) where: Base-Base interactions energy: -543.740 where: short stacking energy: -233.228 Base-Backbone interact. energy: -0.857 local terms energy: -267.783228 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 21.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1010.978580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.978580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.657091 (E_RNA) where: Base-Base interactions energy: -688.952 where: short stacking energy: -287.993 Base-Backbone interact. energy: -0.468 local terms energy: -329.237254 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -72.679 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -80.822 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -763.965244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.965244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.298533 (E_RNA) where: Base-Base interactions energy: -530.293 where: short stacking energy: -192.574 Base-Backbone interact. energy: 1.205 local terms energy: -261.210442 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 26.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -937.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.189823 (E_RNA) where: Base-Base interactions energy: -649.552 where: short stacking energy: -239.478 Base-Backbone interact. energy: -1.868 local terms energy: -292.769527 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -750.249351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.249351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542772 (E_RNA) where: Base-Base interactions energy: -520.635 where: short stacking energy: -200.298 Base-Backbone interact. energy: 1.339 local terms energy: -256.247093 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 25.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -982.776279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.776279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.606979 (E_RNA) where: Base-Base interactions energy: -669.693 where: short stacking energy: -291.343 Base-Backbone interact. energy: -0.938 local terms energy: -319.975501 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -683.146749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.146749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.117764 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -194.505 Base-Backbone interact. energy: -0.858 local terms energy: -255.714754 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 16.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -804.846561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.846561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.197878 (E_RNA) where: Base-Base interactions energy: -543.735 where: short stacking energy: -236.881 Base-Backbone interact. energy: 2.059 local terms energy: -275.521791 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -686.384267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.384267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.133585 (E_RNA) where: Base-Base interactions energy: -491.817 where: short stacking energy: -203.006 Base-Backbone interact. energy: 0.642 local terms energy: -210.958547 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -937.129677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.129677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.699142 (E_RNA) where: Base-Base interactions energy: -627.408 where: short stacking energy: -253.384 Base-Backbone interact. energy: -3.813 local terms energy: -318.477976 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -71.916 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 12.569 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1026.097380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.097380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.655712 (E_RNA) where: Base-Base interactions energy: -685.063 where: short stacking energy: -295.907 Base-Backbone interact. energy: -0.704 local terms energy: -347.888657 where: bonds (distance) C4'-P energy: -75.965 bonds (distance) P-C4' energy: -73.788 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: 7.558 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -828.850360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.850360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.042019 (E_RNA) where: Base-Base interactions energy: -556.516 where: short stacking energy: -233.292 Base-Backbone interact. energy: -0.489 local terms energy: -289.036684 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1024.611282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.611282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.318697 (E_RNA) where: Base-Base interactions energy: -710.449 where: short stacking energy: -280.788 Base-Backbone interact. energy: -0.528 local terms energy: -315.342096 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -74.701 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -788.565628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.565628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.153579 (E_RNA) where: Base-Base interactions energy: -551.801 where: short stacking energy: -206.494 Base-Backbone interact. energy: -1.931 local terms energy: -268.421851 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 33.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1018.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.080060 (E_RNA) where: Base-Base interactions energy: -697.916 where: short stacking energy: -292.945 Base-Backbone interact. energy: -0.328 local terms energy: -326.836261 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -732.418824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.418824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.217181 (E_RNA) where: Base-Base interactions energy: -532.041 where: short stacking energy: -209.667 Base-Backbone interact. energy: 0.916 local terms energy: -241.092368 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 39.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -816.489910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.489910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.932240 (E_RNA) where: Base-Base interactions energy: -572.893 where: short stacking energy: -239.755 Base-Backbone interact. energy: -1.277 local terms energy: -255.762156 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 13.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -691.907374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.907374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.828236 (E_RNA) where: Base-Base interactions energy: -474.661 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.687 local terms energy: -240.480581 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 23.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -712.244379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.244379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.532025 (E_RNA) where: Base-Base interactions energy: -505.760 where: short stacking energy: -217.995 Base-Backbone interact. energy: -2.962 local terms energy: -224.810176 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 21.288 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1100.640008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.640008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.937449 (E_RNA) where: Base-Base interactions energy: -747.964 where: short stacking energy: -317.059 Base-Backbone interact. energy: -0.604 local terms energy: -360.368627 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -80.747 flat angles C4'-P-C4' energy: -73.964 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: 8.297 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -913.529684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.529684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.590454 (E_RNA) where: Base-Base interactions energy: -626.492 where: short stacking energy: -221.385 Base-Backbone interact. energy: 1.210 local terms energy: -302.308125 where: bonds (distance) C4'-P energy: -66.342 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 14.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1038.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.150230 (E_RNA) where: Base-Base interactions energy: -711.296 where: short stacking energy: -290.076 Base-Backbone interact. energy: -1.134 local terms energy: -331.720285 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -69.868 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -77.445 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -771.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.435135 (E_RNA) where: Base-Base interactions energy: -508.955 where: short stacking energy: -202.856 Base-Backbone interact. energy: -2.051 local terms energy: -278.429812 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1041.000802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.000802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.206082 (E_RNA) where: Base-Base interactions energy: -727.151 where: short stacking energy: -282.122 Base-Backbone interact. energy: -2.346 local terms energy: -313.709465 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -768.682422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.682422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.100702 (E_RNA) where: Base-Base interactions energy: -538.049 where: short stacking energy: -224.810 Base-Backbone interact. energy: 0.294 local terms energy: -257.344825 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 26.418 (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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -826.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.468895 (E_RNA) where: Base-Base interactions energy: -541.461 where: short stacking energy: -220.226 Base-Backbone interact. energy: 1.620 local terms energy: -293.627783 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -665.643082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.643082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.067666 (E_RNA) where: Base-Base interactions energy: -467.704 where: short stacking energy: -198.376 Base-Backbone interact. energy: -1.379 local terms energy: -233.984682 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 37.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -785.714596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.714596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.265321 (E_RNA) where: Base-Base interactions energy: -533.533 where: short stacking energy: -205.255 Base-Backbone interact. energy: -2.248 local terms energy: -268.484096 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 18.551 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -671.170938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.170938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.666457 (E_RNA) where: Base-Base interactions energy: -470.233 where: short stacking energy: -188.586 Base-Backbone interact. energy: 1.189 local terms energy: -214.622938 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 12.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1101.425221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.425221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.964754 (E_RNA) where: Base-Base interactions energy: -740.504 where: short stacking energy: -317.684 Base-Backbone interact. energy: -1.164 local terms energy: -367.297285 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -74.109 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1101.625197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.625197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.703697 (E_RNA) where: Base-Base interactions energy: -748.114 where: short stacking energy: -318.648 Base-Backbone interact. energy: -1.199 local terms energy: -356.390644 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -932.616260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.616260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.611373 (E_RNA) where: Base-Base interactions energy: -645.169 where: short stacking energy: -268.280 Base-Backbone interact. energy: -2.286 local terms energy: -293.156169 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1101.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.646919 (E_RNA) where: Base-Base interactions energy: -760.034 where: short stacking energy: -320.709 Base-Backbone interact. energy: 3.097 local terms energy: -346.709994 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -86.212 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -755.482666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.482666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.120676 (E_RNA) where: Base-Base interactions energy: -488.519 where: short stacking energy: -203.699 Base-Backbone interact. energy: 0.842 local terms energy: -288.443305 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 20.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -935.320822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.320822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.267725 (E_RNA) where: Base-Base interactions energy: -659.663 where: short stacking energy: -285.245 Base-Backbone interact. energy: -2.080 local terms energy: -280.524584 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -65.372 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -722.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.951017 (E_RNA) where: Base-Base interactions energy: -500.452 where: short stacking energy: -192.889 Base-Backbone interact. energy: 1.226 local terms energy: -238.724997 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 15.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -774.183959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.183959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.347011 (E_RNA) where: Base-Base interactions energy: -525.590 where: short stacking energy: -217.253 Base-Backbone interact. energy: -3.035 local terms energy: -257.722627 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -627.663406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.307345 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -165.724 Base-Backbone interact. energy: -2.530 local terms energy: -244.698326 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 32.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -690.401690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.401690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.739015 (E_RNA) where: Base-Base interactions energy: -501.038 where: short stacking energy: -178.276 Base-Backbone interact. energy: -1.344 local terms energy: -212.356455 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 24.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1121.602575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.602575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.097780 (E_RNA) where: Base-Base interactions energy: -767.504 where: short stacking energy: -329.466 Base-Backbone interact. energy: 0.443 local terms energy: -356.036841 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1055.592632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.592632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.513492 (E_RNA) where: Base-Base interactions energy: -736.409 where: short stacking energy: -303.881 Base-Backbone interact. energy: -1.163 local terms energy: -325.941550 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1151.754242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.754242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.201335 (E_RNA) where: Base-Base interactions energy: -806.299 where: short stacking energy: -357.919 Base-Backbone interact. energy: -0.628 local terms energy: -351.274587 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -69.263 flat angles C4'-P-C4' energy: -74.052 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -975.159266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.159266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.660165 (E_RNA) where: Base-Base interactions energy: -690.468 where: short stacking energy: -244.755 Base-Backbone interact. energy: -2.794 local terms energy: -288.397792 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -57.882 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: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -977.208394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.208394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.446649 (E_RNA) where: Base-Base interactions energy: -660.907 where: short stacking energy: -259.259 Base-Backbone interact. energy: -1.171 local terms energy: -320.368537 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -775.410626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.410626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.023732 (E_RNA) where: Base-Base interactions energy: -525.854 where: short stacking energy: -232.567 Base-Backbone interact. energy: -0.493 local terms energy: -263.677018 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 14.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -883.622250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.622250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.572953 (E_RNA) where: Base-Base interactions energy: -596.174 where: short stacking energy: -242.883 Base-Backbone interact. energy: -1.108 local terms energy: -296.291363 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -68.710 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -770.995178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.995178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.910115 (E_RNA) where: Base-Base interactions energy: -529.091 where: short stacking energy: -196.963 Base-Backbone interact. energy: 4.339 local terms energy: -258.157622 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -68.660 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -810.053512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.053512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.684304 (E_RNA) where: Base-Base interactions energy: -544.853 where: short stacking energy: -225.209 Base-Backbone interact. energy: 1.385 local terms energy: -277.215591 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -617.404109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.404109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.118815 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.774 local terms energy: -231.778228 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 53.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1116.898051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.898051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.013737 (E_RNA) where: Base-Base interactions energy: -765.285 where: short stacking energy: -328.997 Base-Backbone interact. energy: -1.719 local terms energy: -353.008769 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -70.903 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -91.152 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1158.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.430677 (E_RNA) where: Base-Base interactions energy: -792.910 where: short stacking energy: -333.245 Base-Backbone interact. energy: -0.166 local terms energy: -367.354867 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -59.852 tors. eta vs tors. theta energy: -96.167 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1069.432378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.432378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.966381 (E_RNA) where: Base-Base interactions energy: -740.882 where: short stacking energy: -314.182 Base-Backbone interact. energy: -0.714 local terms energy: -333.370964 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -981.280326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.280326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.016003 (E_RNA) where: Base-Base interactions energy: -667.501 where: short stacking energy: -278.630 Base-Backbone interact. energy: 3.170 local terms energy: -327.684946 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -64.826 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -936.770425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.770425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.172259 (E_RNA) where: Base-Base interactions energy: -641.062 where: short stacking energy: -241.443 Base-Backbone interact. energy: -2.517 local terms energy: -299.593094 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -947.007600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.007600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.965296 (E_RNA) where: Base-Base interactions energy: -656.616 where: short stacking energy: -274.092 Base-Backbone interact. energy: -1.789 local terms energy: -300.560720 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: 11.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -765.636993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.636993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.521509 (E_RNA) where: Base-Base interactions energy: -535.731 where: short stacking energy: -211.655 Base-Backbone interact. energy: 0.288 local terms energy: -244.078164 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 13.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -883.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.589880 (E_RNA) where: Base-Base interactions energy: -614.656 where: short stacking energy: -234.955 Base-Backbone interact. energy: -0.721 local terms energy: -275.213323 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -806.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.578608 (E_RNA) where: Base-Base interactions energy: -578.864 where: short stacking energy: -223.872 Base-Backbone interact. energy: 4.386 local terms energy: -245.101349 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -67.874 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -641.505468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.505468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.816582 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -179.688 Base-Backbone interact. energy: -0.264 local terms energy: -228.224783 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 30.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1178.540315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.540315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.456286 (E_RNA) where: Base-Base interactions energy: -829.294 where: short stacking energy: -349.896 Base-Backbone interact. energy: -0.738 local terms energy: -351.424086 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -95.353 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1113.708798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.708798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.481840 (E_RNA) where: Base-Base interactions energy: -768.086 where: short stacking energy: -336.631 Base-Backbone interact. energy: 0.240 local terms energy: -347.636608 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -96.446 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1052.334242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.334242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.660758 (E_RNA) where: Base-Base interactions energy: -727.345 where: short stacking energy: -310.418 Base-Backbone interact. energy: -2.019 local terms energy: -328.297282 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -989.982717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.982717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.206313 (E_RNA) where: Base-Base interactions energy: -676.750 where: short stacking energy: -264.370 Base-Backbone interact. energy: -0.877 local terms energy: -314.579829 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -78.198 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -68.737 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -938.550717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.550717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.584216 (E_RNA) where: Base-Base interactions energy: -656.253 where: short stacking energy: -272.680 Base-Backbone interact. energy: 0.805 local terms energy: -293.135757 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -66.431 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 10.033 (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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -865.524382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.524382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.018335 (E_RNA) where: Base-Base interactions energy: -605.591 where: short stacking energy: -240.705 Base-Backbone interact. energy: 1.632 local terms energy: -276.059831 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -899.040470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.040470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.581855 (E_RNA) where: Base-Base interactions energy: -631.337 where: short stacking energy: -244.499 Base-Backbone interact. energy: -0.982 local terms energy: -274.262797 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -743.073151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.073151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.928372 (E_RNA) where: Base-Base interactions energy: -504.087 where: short stacking energy: -201.507 Base-Backbone interact. energy: 1.446 local terms energy: -266.287058 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 25.855 (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: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -842.325644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.325644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.438004 (E_RNA) where: Base-Base interactions energy: -577.298 where: short stacking energy: -243.637 Base-Backbone interact. energy: 0.894 local terms energy: -282.033150 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 16.112 (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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -653.569343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.569343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.453104 (E_RNA) where: Base-Base interactions energy: -466.971 where: short stacking energy: -199.184 Base-Backbone interact. energy: 2.640 local terms energy: -223.121423 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 33.884 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1200.517749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.517749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.370603 (E_RNA) where: Base-Base interactions energy: -825.602 where: short stacking energy: -357.242 Base-Backbone interact. energy: -0.627 local terms energy: -376.141473 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -58.334 tors. eta vs tors. theta energy: -102.092 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1110.373350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.373350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.575810 (E_RNA) where: Base-Base interactions energy: -752.989 where: short stacking energy: -336.615 Base-Backbone interact. energy: -1.189 local terms energy: -361.397905 where: bonds (distance) C4'-P energy: -70.261 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -81.634 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -96.590 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1078.046993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.046993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.525396 (E_RNA) where: Base-Base interactions energy: -740.740 where: short stacking energy: -292.962 Base-Backbone interact. energy: -0.468 local terms energy: -339.316671 where: bonds (distance) C4'-P energy: -64.736 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -90.627 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -987.012979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.012979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.633815 (E_RNA) where: Base-Base interactions energy: -687.834 where: short stacking energy: -283.545 Base-Backbone interact. energy: -1.202 local terms energy: -306.597943 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -937.304583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.304583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.622111 (E_RNA) where: Base-Base interactions energy: -653.814 where: short stacking energy: -272.670 Base-Backbone interact. energy: -1.668 local terms energy: -293.140661 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -915.375552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.375552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.694529 (E_RNA) where: Base-Base interactions energy: -608.194 where: short stacking energy: -259.112 Base-Backbone interact. energy: -1.768 local terms energy: -317.733320 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -62.775 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 12.319 (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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -815.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.992656 (E_RNA) where: Base-Base interactions energy: -566.971 where: short stacking energy: -227.267 Base-Backbone interact. energy: 1.297 local terms energy: -266.318547 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 16.520 (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: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -899.356314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.356314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.821228 (E_RNA) where: Base-Base interactions energy: -618.813 where: short stacking energy: -268.566 Base-Backbone interact. energy: -1.594 local terms energy: -290.414257 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: 11.465 (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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -751.172852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.172852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.228144 (E_RNA) where: Base-Base interactions energy: -514.338 where: short stacking energy: -228.165 Base-Backbone interact. energy: -1.068 local terms energy: -250.822147 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 15.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -670.318448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.318448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.536485 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -180.418 Base-Backbone interact. energy: -2.715 local terms energy: -261.047423 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 33.218 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1213.934908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.934908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.538831 (E_RNA) where: Base-Base interactions energy: -837.008 where: short stacking energy: -360.690 Base-Backbone interact. energy: -1.142 local terms energy: -378.388197 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -83.556 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -102.646 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1104.682829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.682829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.016342 (E_RNA) where: Base-Base interactions energy: -763.578 where: short stacking energy: -322.808 Base-Backbone interact. energy: 0.491 local terms energy: -344.929763 where: bonds (distance) C4'-P energy: -63.787 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -95.015 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: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1109.171620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.171620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.168555 (E_RNA) where: Base-Base interactions energy: -776.061 where: short stacking energy: -317.050 Base-Backbone interact. energy: 1.000 local terms energy: -338.107723 where: bonds (distance) C4'-P energy: -67.092 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -93.669 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -990.803742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.803742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.828035 (E_RNA) where: Base-Base interactions energy: -696.478 where: short stacking energy: -311.649 Base-Backbone interact. energy: -0.921 local terms energy: -305.429218 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1025.927861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.927861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.393103 (E_RNA) where: Base-Base interactions energy: -707.285 where: short stacking energy: -291.395 Base-Backbone interact. energy: 2.568 local terms energy: -327.675628 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -83.837 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -912.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.372583 (E_RNA) where: Base-Base interactions energy: -630.237 where: short stacking energy: -242.250 Base-Backbone interact. energy: -1.278 local terms energy: -286.858003 where: bonds (distance) C4'-P energy: -69.302 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 5.390 (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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -934.297819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.297819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.179130 (E_RNA) where: Base-Base interactions energy: -651.046 where: short stacking energy: -269.352 Base-Backbone interact. energy: -1.472 local terms energy: -288.660725 where: bonds (distance) C4'-P energy: -65.389 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: 6.881 (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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -805.843787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.843787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.457190 (E_RNA) where: Base-Base interactions energy: -545.764 where: short stacking energy: -229.499 Base-Backbone interact. energy: -1.800 local terms energy: -274.892859 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 16.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -810.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.260848 (E_RNA) where: Base-Base interactions energy: -541.277 where: short stacking energy: -251.997 Base-Backbone interact. energy: -0.522 local terms energy: -284.461967 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 15.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -644.837793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.837793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.782516 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -187.049 Base-Backbone interact. energy: -2.051 local terms energy: -231.662520 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 32.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1207.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.874519 (E_RNA) where: Base-Base interactions energy: -839.061 where: short stacking energy: -365.531 Base-Backbone interact. energy: -0.482 local terms energy: -370.331644 where: bonds (distance) C4'-P energy: -68.807 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -108.155 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1130.474564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.474564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.032519 (E_RNA) where: Base-Base interactions energy: -779.686 where: short stacking energy: -317.651 Base-Backbone interact. energy: -0.901 local terms energy: -353.445719 where: bonds (distance) C4'-P energy: -61.920 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -79.024 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -92.712 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1115.614779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.614779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.115203 (E_RNA) where: Base-Base interactions energy: -781.124 where: short stacking energy: -311.301 Base-Backbone interact. energy: 1.102 local terms energy: -338.092774 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -53.589 tors. eta vs tors. theta energy: -89.808 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1041.548271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.548271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.362258 (E_RNA) where: Base-Base interactions energy: -723.126 where: short stacking energy: -297.642 Base-Backbone interact. energy: -0.842 local terms energy: -331.394267 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -97.512 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -959.696680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.696680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.882563 (E_RNA) where: Base-Base interactions energy: -647.552 where: short stacking energy: -274.465 Base-Backbone interact. energy: -1.650 local terms energy: -317.680698 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 7.186 (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: 13 Temperature: 1.150000 Total energy: -953.782223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.782223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.226564 (E_RNA) where: Base-Base interactions energy: -652.098 where: short stacking energy: -274.766 Base-Backbone interact. energy: -1.894 local terms energy: -312.233971 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -73.050 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: 12.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -926.834188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.834188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.881934 (E_RNA) where: Base-Base interactions energy: -635.892 where: short stacking energy: -254.432 Base-Backbone interact. energy: -0.708 local terms energy: -294.282284 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 4.048 (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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -890.279066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.279066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.009379 (E_RNA) where: Base-Base interactions energy: -610.035 where: short stacking energy: -262.980 Base-Backbone interact. energy: 1.641 local terms energy: -288.615495 where: bonds (distance) C4'-P energy: -65.429 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 6.730 (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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -776.384578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.384578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.935105 (E_RNA) where: Base-Base interactions energy: -534.629 where: short stacking energy: -192.348 Base-Backbone interact. energy: -2.413 local terms energy: -257.892258 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -72.083 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 18.551 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -645.392730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.392730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.027768 (E_RNA) where: Base-Base interactions energy: -456.363 where: short stacking energy: -181.033 Base-Backbone interact. energy: 0.275 local terms energy: -211.939771 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 22.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1234.129634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.230827 (E_RNA) where: Base-Base interactions energy: -859.705 where: short stacking energy: -364.584 Base-Backbone interact. energy: -0.526 local terms energy: -376.000405 where: bonds (distance) C4'-P energy: -71.375 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -83.316 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -101.296 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1126.532768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.532768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.503282 (E_RNA) where: Base-Base interactions energy: -781.049 where: short stacking energy: -332.556 Base-Backbone interact. energy: -0.922 local terms energy: -348.532356 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -79.210 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -95.536 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1105.777336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.777336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.667098 (E_RNA) where: Base-Base interactions energy: -764.692 where: short stacking energy: -328.440 Base-Backbone interact. energy: -1.093 local terms energy: -344.882336 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -76.573 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1035.156285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.423024 (E_RNA) where: Base-Base interactions energy: -706.803 where: short stacking energy: -287.651 Base-Backbone interact. energy: -0.241 local terms energy: -337.378706 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -80.731 Dist. restrs. and SS energy: 9.267 (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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -985.974830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.974830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.826046 (E_RNA) where: Base-Base interactions energy: -698.507 where: short stacking energy: -298.867 Base-Backbone interact. energy: -2.452 local terms energy: -289.866866 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -982.254526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.254526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.470574 (E_RNA) where: Base-Base interactions energy: -679.949 where: short stacking energy: -281.670 Base-Backbone interact. energy: -0.498 local terms energy: -309.022856 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 7.216 (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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -940.801068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.801068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.021873 (E_RNA) where: Base-Base interactions energy: -652.244 where: short stacking energy: -263.545 Base-Backbone interact. energy: 0.044 local terms energy: -294.822037 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -71.342 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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -872.867760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.080586 (E_RNA) where: Base-Base interactions energy: -617.489 where: short stacking energy: -249.913 Base-Backbone interact. energy: -1.212 local terms energy: -263.379491 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. 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: -755.484987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.484987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.252934 (E_RNA) where: Base-Base interactions energy: -532.102 where: short stacking energy: -202.263 Base-Backbone interact. energy: 2.522 local terms energy: -242.672880 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 16.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -657.923469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.923469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.670808 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.812 local terms energy: -218.648486 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 23.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1250.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.932836 (E_RNA) where: Base-Base interactions energy: -880.087 where: short stacking energy: -367.466 Base-Backbone interact. energy: -2.752 local terms energy: -369.093652 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -109.736 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1133.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.916547 (E_RNA) where: Base-Base interactions energy: -788.311 where: short stacking energy: -318.205 Base-Backbone interact. energy: -2.120 local terms energy: -346.485289 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -91.532 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1090.816833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.816833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.657982 (E_RNA) where: Base-Base interactions energy: -766.485 where: short stacking energy: -319.970 Base-Backbone interact. energy: 1.003 local terms energy: -328.176274 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -99.637 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1033.870899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.870899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.842351 (E_RNA) where: Base-Base interactions energy: -727.430 where: short stacking energy: -291.001 Base-Backbone interact. energy: -2.040 local terms energy: -314.372440 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 9.971 (S_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: 15 Temperature: 1.100000 Total energy: -971.829354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.829354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.018098 (E_RNA) where: Base-Base interactions energy: -670.892 where: short stacking energy: -298.511 Base-Backbone interact. energy: 0.731 local terms energy: -308.856787 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -971.819085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.819085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.223954 (E_RNA) where: Base-Base interactions energy: -668.109 where: short stacking energy: -273.945 Base-Backbone interact. energy: -2.283 local terms energy: -308.831826 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -975.685632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.685632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.941130 (E_RNA) where: Base-Base interactions energy: -677.525 where: short stacking energy: -281.084 Base-Backbone interact. energy: -1.146 local terms energy: -302.269908 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 5.255 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -868.565995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.565995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.837978 (E_RNA) where: Base-Base interactions energy: -602.910 where: short stacking energy: -256.721 Base-Backbone interact. energy: -1.245 local terms energy: -270.683141 where: bonds (distance) C4'-P energy: -68.940 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -61.666 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -733.256285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.256285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.699776 (E_RNA) where: Base-Base interactions energy: -499.350 where: short stacking energy: -218.250 Base-Backbone interact. energy: -0.574 local terms energy: -251.776204 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 18.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -720.863806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.863806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.563150 (E_RNA) where: Base-Base interactions energy: -495.000 where: short stacking energy: -178.984 Base-Backbone interact. energy: -1.918 local terms energy: -246.645964 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 22.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1247.439119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.439119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.383112 (E_RNA) where: Base-Base interactions energy: -872.262 where: short stacking energy: -360.612 Base-Backbone interact. energy: -0.262 local terms energy: -378.858818 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -107.016 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1129.419249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.419249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.226054 (E_RNA) where: Base-Base interactions energy: -780.151 where: short stacking energy: -324.298 Base-Backbone interact. energy: -0.316 local terms energy: -351.758283 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -71.720 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -93.424 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: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1086.233706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.233706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.780951 (E_RNA) where: Base-Base interactions energy: -735.402 where: short stacking energy: -305.720 Base-Backbone interact. energy: -0.582 local terms energy: -356.796981 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -87.295 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1016.385466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.385466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.474646 (E_RNA) where: Base-Base interactions energy: -704.607 where: short stacking energy: -284.953 Base-Backbone interact. energy: -3.429 local terms energy: -316.438785 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -56.008 tors. eta vs tors. theta energy: -77.621 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1016.744548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.744548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.164145 (E_RNA) where: Base-Base interactions energy: -719.551 where: short stacking energy: -286.269 Base-Backbone interact. energy: -1.789 local terms energy: -300.824478 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -971.762038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.762038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.524050 (E_RNA) where: Base-Base interactions energy: -680.511 where: short stacking energy: -267.894 Base-Backbone interact. energy: 1.206 local terms energy: -297.218587 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -954.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.777043 (E_RNA) where: Base-Base interactions energy: -677.273 where: short stacking energy: -281.542 Base-Backbone interact. energy: -0.691 local terms energy: -280.812117 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 4.344 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -874.784578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.784578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.219788 (E_RNA) where: Base-Base interactions energy: -592.475 where: short stacking energy: -237.296 Base-Backbone interact. energy: -0.393 local terms energy: -290.352074 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -733.188861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.188861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.991615 (E_RNA) where: Base-Base interactions energy: -512.085 where: short stacking energy: -216.206 Base-Backbone interact. energy: 4.182 local terms energy: -252.088060 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 26.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -694.967473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.967473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.867393 (E_RNA) where: Base-Base interactions energy: -492.905 where: short stacking energy: -204.846 Base-Backbone interact. energy: -0.823 local terms energy: -226.138993 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 24.900 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1239.897901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.897901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.538194 (E_RNA) where: Base-Base interactions energy: -862.031 where: short stacking energy: -379.447 Base-Backbone interact. energy: -0.463 local terms energy: -380.043321 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -85.934 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -112.068 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1152.122609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.122609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.534140 (E_RNA) where: Base-Base interactions energy: -779.521 where: short stacking energy: -334.664 Base-Backbone interact. energy: -0.650 local terms energy: -377.363190 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -85.173 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -98.472 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1084.727876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.727876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.601075 (E_RNA) where: Base-Base interactions energy: -746.740 where: short stacking energy: -337.593 Base-Backbone interact. energy: -1.168 local terms energy: -344.693096 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -99.870 Dist. restrs. and SS energy: 7.873 (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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1061.086007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.086007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.423608 (E_RNA) where: Base-Base interactions energy: -735.132 where: short stacking energy: -325.845 Base-Backbone interact. energy: -0.397 local terms energy: -332.895134 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -92.040 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1022.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.308589 (E_RNA) where: Base-Base interactions energy: -697.022 where: short stacking energy: -286.732 Base-Backbone interact. energy: -0.285 local terms energy: -331.001801 where: bonds (distance) C4'-P energy: -62.471 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -84.675 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -971.517655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.517655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.997766 (E_RNA) where: Base-Base interactions energy: -683.035 where: short stacking energy: -280.000 Base-Backbone interact. energy: 1.488 local terms energy: -296.450534 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -977.797714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.797714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.435904 (E_RNA) where: Base-Base interactions energy: -683.987 where: short stacking energy: -267.292 Base-Backbone interact. energy: -0.972 local terms energy: -296.476269 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -75.494 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -892.263535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.458340 (E_RNA) where: Base-Base interactions energy: -640.713 where: short stacking energy: -250.257 Base-Backbone interact. energy: 3.649 local terms energy: -263.394200 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 8.195 (S_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: -710.292146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.292146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.805992 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -192.697 Base-Backbone interact. energy: 1.328 local terms energy: -228.898812 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 25.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -722.111888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.111888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.950895 (E_RNA) where: Base-Base interactions energy: -504.742 where: short stacking energy: -201.513 Base-Backbone interact. energy: 0.164 local terms energy: -237.372898 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 19.839 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1241.936219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.936219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.604109 (E_RNA) where: Base-Base interactions energy: -865.711 where: short stacking energy: -371.890 Base-Backbone interact. energy: -0.328 local terms energy: -379.565588 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -81.013 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -113.850 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: 18 Temperature: 0.950000 Total energy: -1142.903290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.903290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.461607 (E_RNA) where: Base-Base interactions energy: -798.391 where: short stacking energy: -328.535 Base-Backbone interact. energy: 0.902 local terms energy: -348.972595 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -96.580 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1115.924921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.924921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.686209 (E_RNA) where: Base-Base interactions energy: -780.748 where: short stacking energy: -319.491 Base-Backbone interact. energy: -1.406 local terms energy: -342.532253 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -94.639 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1075.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.617647 (E_RNA) where: Base-Base interactions energy: -743.121 where: short stacking energy: -322.637 Base-Backbone interact. energy: 0.740 local terms energy: -341.236532 where: bonds (distance) C4'-P energy: -74.705 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -79.671 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1007.535785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.535785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.604302 (E_RNA) where: Base-Base interactions energy: -681.751 where: short stacking energy: -280.175 Base-Backbone interact. energy: -0.790 local terms energy: -332.063152 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -79.606 Dist. restrs. and SS energy: 7.069 (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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -991.474275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.474275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.909594 (E_RNA) where: Base-Base interactions energy: -687.138 where: short stacking energy: -278.626 Base-Backbone interact. energy: -0.804 local terms energy: -307.967652 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -972.625059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.625059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.852998 (E_RNA) where: Base-Base interactions energy: -697.387 where: short stacking energy: -274.401 Base-Backbone interact. energy: -1.706 local terms energy: -285.760051 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -74.473 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -915.324850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.324850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.716776 (E_RNA) where: Base-Base interactions energy: -623.030 where: short stacking energy: -250.973 Base-Backbone interact. energy: 0.689 local terms energy: -299.376232 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -758.789661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.789661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.981839 (E_RNA) where: Base-Base interactions energy: -511.466 where: short stacking energy: -200.478 Base-Backbone interact. energy: -0.112 local terms energy: -266.404011 where: bonds (distance) C4'-P energy: -64.082 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 19.192 (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: 18 Temperature: 1.350000 Total energy: -664.594212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.594212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.126203 (E_RNA) where: Base-Base interactions energy: -464.693 where: short stacking energy: -204.781 Base-Backbone interact. energy: 3.142 local terms energy: -224.574932 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 21.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1224.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.616635 (E_RNA) where: Base-Base interactions energy: -830.356 where: short stacking energy: -349.386 Base-Backbone interact. energy: -1.504 local terms energy: -393.756931 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -82.822 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -105.304 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1146.506897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.506897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.353984 (E_RNA) where: Base-Base interactions energy: -791.885 where: short stacking energy: -341.438 Base-Backbone interact. energy: 0.335 local terms energy: -357.803600 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -98.258 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1097.092323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.092323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.466994 (E_RNA) where: Base-Base interactions energy: -746.470 where: short stacking energy: -314.970 Base-Backbone interact. energy: -0.962 local terms energy: -360.035420 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -95.963 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1063.935249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.935249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.369130 (E_RNA) where: Base-Base interactions energy: -718.160 where: short stacking energy: -303.124 Base-Backbone interact. energy: -1.104 local terms energy: -348.105263 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -92.046 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1047.341944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.341944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.947181 (E_RNA) where: Base-Base interactions energy: -726.988 where: short stacking energy: -290.685 Base-Backbone interact. energy: -2.591 local terms energy: -326.368509 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1033.507782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.507782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.259997 (E_RNA) where: Base-Base interactions energy: -721.204 where: short stacking energy: -285.674 Base-Backbone interact. energy: -4.001 local terms energy: -311.054114 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -80.245 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -946.122461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.122461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.448470 (E_RNA) where: Base-Base interactions energy: -661.487 where: short stacking energy: -278.135 Base-Backbone interact. energy: 0.096 local terms energy: -292.057900 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -946.878755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.878755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.512215 (E_RNA) where: Base-Base interactions energy: -658.809 where: short stacking energy: -262.769 Base-Backbone interact. energy: 0.753 local terms energy: -291.456974 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -765.058909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.058909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.295427 (E_RNA) where: Base-Base interactions energy: -510.720 where: short stacking energy: -209.044 Base-Backbone interact. energy: -1.430 local terms energy: -275.145538 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 22.237 (S_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: 19 Temperature: 1.350000 Total energy: -628.442004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.442004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.913528 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -155.986 Base-Backbone interact. energy: -4.630 local terms energy: -220.210815 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 18.472 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1242.858043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.858043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.483911 (E_RNA) where: Base-Base interactions energy: -865.021 where: short stacking energy: -366.997 Base-Backbone interact. energy: -0.490 local terms energy: -377.972171 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -70.162 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -57.768 tors. eta vs tors. theta energy: -110.688 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1149.692844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.692844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.166513 (E_RNA) where: Base-Base interactions energy: -806.205 where: short stacking energy: -340.463 Base-Backbone interact. energy: -1.450 local terms energy: -345.511566 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -96.569 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: 20 Temperature: 1.000000 Total energy: -1102.529332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.529332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.760226 (E_RNA) where: Base-Base interactions energy: -767.587 where: short stacking energy: -332.837 Base-Backbone interact. energy: 0.788 local terms energy: -340.960651 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -91.553 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1046.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.012527 (E_RNA) where: Base-Base interactions energy: -719.107 where: short stacking energy: -298.488 Base-Backbone interact. energy: -0.929 local terms energy: -330.976588 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -57.478 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1036.069673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.069673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.099307 (E_RNA) where: Base-Base interactions energy: -725.569 where: short stacking energy: -314.105 Base-Backbone interact. energy: -0.031 local terms energy: -320.499519 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -86.099 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1005.481752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.481752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.280743 (E_RNA) where: Base-Base interactions energy: -696.372 where: short stacking energy: -290.504 Base-Backbone interact. energy: -1.005 local terms energy: -310.903073 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -77.577 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -954.788199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.788199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.199443 (E_RNA) where: Base-Base interactions energy: -679.699 where: short stacking energy: -280.434 Base-Backbone interact. energy: 0.062 local terms energy: -278.561979 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -919.898488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.898488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.414610 (E_RNA) where: Base-Base interactions energy: -642.182 where: short stacking energy: -261.773 Base-Backbone interact. energy: -1.971 local terms energy: -278.262130 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -60.525 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -775.548668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.548668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.678580 (E_RNA) where: Base-Base interactions energy: -525.126 where: short stacking energy: -209.198 Base-Backbone interact. energy: 0.925 local terms energy: -266.477569 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 15.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -677.005365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.005365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.765895 (E_RNA) where: Base-Base interactions energy: -471.028 where: short stacking energy: -206.608 Base-Backbone interact. energy: 4.007 local terms energy: -229.744854 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 19.761 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1271.580622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.580622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.134609 (E_RNA) where: Base-Base interactions energy: -872.097 where: short stacking energy: -372.934 Base-Backbone interact. energy: -1.154 local terms energy: -399.883114 where: bonds (distance) C4'-P energy: -73.183 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -109.299 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1150.956828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.956828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.650400 (E_RNA) where: Base-Base interactions energy: -794.506 where: short stacking energy: -348.348 Base-Backbone interact. energy: 1.916 local terms energy: -366.060839 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -105.142 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1100.162096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.162096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.747937 (E_RNA) where: Base-Base interactions energy: -748.285 where: short stacking energy: -325.285 Base-Backbone interact. energy: -0.619 local terms energy: -355.843482 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -79.449 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1075.864374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.864374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.868285 (E_RNA) where: Base-Base interactions energy: -745.378 where: short stacking energy: -317.179 Base-Backbone interact. energy: 1.107 local terms energy: -341.597614 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -72.261 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: 10.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1016.725551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.725551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.332071 (E_RNA) where: Base-Base interactions energy: -710.372 where: short stacking energy: -290.707 Base-Backbone interact. energy: -1.226 local terms energy: -310.733560 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1010.996681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.996681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.404707 (E_RNA) where: Base-Base interactions energy: -720.464 where: short stacking energy: -316.821 Base-Backbone interact. energy: -0.614 local terms energy: -295.326624 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -69.793 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -79.041 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -967.058667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.058667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.773345 (E_RNA) where: Base-Base interactions energy: -678.761 where: short stacking energy: -289.544 Base-Backbone interact. energy: -0.430 local terms energy: -293.582415 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -73.428 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -881.593393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.593393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.459953 (E_RNA) where: Base-Base interactions energy: -620.041 where: short stacking energy: -262.461 Base-Backbone interact. energy: 2.165 local terms energy: -270.584477 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -808.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.858379 (E_RNA) where: Base-Base interactions energy: -548.513 where: short stacking energy: -219.134 Base-Backbone interact. energy: -1.675 local terms energy: -269.670461 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -707.735558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.735558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.968316 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -192.354 Base-Backbone interact. energy: -3.097 local terms energy: -236.220791 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 21.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1254.146849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.146849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.216716 (E_RNA) where: Base-Base interactions energy: -869.463 where: short stacking energy: -365.201 Base-Backbone interact. energy: -0.400 local terms energy: -386.353684 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -102.854 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1193.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.760449 (E_RNA) where: Base-Base interactions energy: -843.776 where: short stacking energy: -357.483 Base-Backbone interact. energy: -1.436 local terms energy: -359.547901 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -103.862 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1112.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.526740 (E_RNA) where: Base-Base interactions energy: -767.659 where: short stacking energy: -322.835 Base-Backbone interact. energy: 1.216 local terms energy: -350.084596 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -72.211 flat angles C4'-P-C4' energy: -78.619 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -84.885 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1085.468912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.468912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.506823 (E_RNA) where: Base-Base interactions energy: -757.375 where: short stacking energy: -313.966 Base-Backbone interact. energy: -0.496 local terms energy: -333.636261 where: bonds (distance) C4'-P energy: -65.567 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1044.906822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.906822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.246330 (E_RNA) where: Base-Base interactions energy: -713.044 where: short stacking energy: -312.650 Base-Backbone interact. energy: -0.564 local terms energy: -338.637629 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -67.651 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -986.879120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.879120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.325050 (E_RNA) where: Base-Base interactions energy: -681.114 where: short stacking energy: -282.654 Base-Backbone interact. energy: -1.856 local terms energy: -310.355492 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -81.138 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -908.910843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.910843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.121684 (E_RNA) where: Base-Base interactions energy: -640.792 where: short stacking energy: -244.489 Base-Backbone interact. energy: -1.513 local terms energy: -268.816459 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -966.056393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.056393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.209249 (E_RNA) where: Base-Base interactions energy: -687.169 where: short stacking energy: -271.384 Base-Backbone interact. energy: 4.625 local terms energy: -288.664801 where: bonds (distance) C4'-P energy: -74.397 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -771.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.018154 (E_RNA) where: Base-Base interactions energy: -552.630 where: short stacking energy: -219.393 Base-Backbone interact. energy: -2.171 local terms energy: -229.217475 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 12.169 (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: 22 Temperature: 1.350000 Total energy: -653.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.922299 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -164.205 Base-Backbone interact. energy: -4.047 local terms energy: -229.569906 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 24.852 (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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1264.564796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.564796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.097504 (E_RNA) where: Base-Base interactions energy: -875.769 where: short stacking energy: -376.515 Base-Backbone interact. energy: -0.865 local terms energy: -390.463863 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -53.260 tors. eta vs tors. theta energy: -113.925 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1190.963181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.963181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.083235 (E_RNA) where: Base-Base interactions energy: -832.764 where: short stacking energy: -341.733 Base-Backbone interact. energy: 0.519 local terms energy: -367.838847 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -98.690 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1108.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.340903 (E_RNA) where: Base-Base interactions energy: -780.938 where: short stacking energy: -337.226 Base-Backbone interact. energy: 1.145 local terms energy: -333.547720 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1079.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.981287 (E_RNA) where: Base-Base interactions energy: -737.918 where: short stacking energy: -320.940 Base-Backbone interact. energy: -2.650 local terms energy: -343.413666 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1059.553647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.553647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.918677 (E_RNA) where: Base-Base interactions energy: -755.582 where: short stacking energy: -298.015 Base-Backbone interact. energy: -0.929 local terms energy: -312.407637 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -75.816 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -90.285 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -995.945448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.945448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.182249 (E_RNA) where: Base-Base interactions energy: -715.761 where: short stacking energy: -297.042 Base-Backbone interact. energy: -0.558 local terms energy: -285.863961 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -78.794 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -944.741166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.741166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.832743 (E_RNA) where: Base-Base interactions energy: -660.857 where: short stacking energy: -254.726 Base-Backbone interact. energy: -0.806 local terms energy: -285.169777 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 2.092 (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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -980.893101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.893101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.400675 (E_RNA) where: Base-Base interactions energy: -687.719 where: short stacking energy: -300.536 Base-Backbone interact. energy: -1.800 local terms energy: -295.882258 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -79.415 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -814.049793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.049793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.823933 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -225.963 Base-Backbone interact. energy: -3.229 local terms energy: -263.051241 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 18.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -668.073169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.073169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.406189 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -195.614 Base-Backbone interact. energy: 0.092 local terms energy: -243.204883 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 21.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1262.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.798475 (E_RNA) where: Base-Base interactions energy: -881.362 where: short stacking energy: -387.038 Base-Backbone interact. energy: -0.751 local terms energy: -380.685293 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -65.070 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -109.251 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1196.696653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.696653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.313757 (E_RNA) where: Base-Base interactions energy: -835.411 where: short stacking energy: -342.796 Base-Backbone interact. energy: -1.294 local terms energy: -368.608817 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -68.225 flat angles C4'-P-C4' energy: -79.426 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 8.617 (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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1096.049372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.049372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.885207 (E_RNA) where: Base-Base interactions energy: -771.061 where: short stacking energy: -327.180 Base-Backbone interact. energy: -1.185 local terms energy: -327.638781 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -69.085 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -84.394 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1084.179412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.480114 (E_RNA) where: Base-Base interactions energy: -768.698 where: short stacking energy: -324.867 Base-Backbone interact. energy: -0.909 local terms energy: -320.873203 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -89.073 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1057.238581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.238581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.801589 (E_RNA) where: Base-Base interactions energy: -750.977 where: short stacking energy: -328.971 Base-Backbone interact. energy: -0.654 local terms energy: -315.170218 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1016.511323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.511323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.530895 (E_RNA) where: Base-Base interactions energy: -717.036 where: short stacking energy: -301.386 Base-Backbone interact. energy: -1.195 local terms energy: -301.299519 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -84.907 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -955.127828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.012166 (E_RNA) where: Base-Base interactions energy: -637.609 where: short stacking energy: -255.727 Base-Backbone interact. energy: 0.268 local terms energy: -321.670706 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -73.454 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -973.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.880230 (E_RNA) where: Base-Base interactions energy: -677.493 where: short stacking energy: -279.283 Base-Backbone interact. energy: -1.068 local terms energy: -304.319072 where: bonds (distance) C4'-P energy: -64.561 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -80.733 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -827.083812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.083812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.167327 (E_RNA) where: Base-Base interactions energy: -562.544 where: short stacking energy: -218.706 Base-Backbone interact. energy: -1.001 local terms energy: -275.622399 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 12.084 (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: 24 Temperature: 1.350000 Total energy: -701.505244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.505244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.346366 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -201.212 Base-Backbone interact. energy: -1.210 local terms energy: -242.364766 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 20.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1275.152566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.152566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.018213 (E_RNA) where: Base-Base interactions energy: -901.842 where: short stacking energy: -379.830 Base-Backbone interact. energy: -0.390 local terms energy: -373.786088 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1211.899694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.899694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.227707 (E_RNA) where: Base-Base interactions energy: -841.213 where: short stacking energy: -336.409 Base-Backbone interact. energy: -0.701 local terms energy: -374.313828 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -59.935 tors. eta vs tors. theta energy: -95.084 Dist. restrs. and SS energy: 4.328 (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: 25 Temperature: 1.000000 Total energy: -1079.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.735249 (E_RNA) where: Base-Base interactions energy: -757.969 where: short stacking energy: -327.159 Base-Backbone interact. energy: 4.171 local terms energy: -329.937126 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -75.063 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1088.916613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.916613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.668886 (E_RNA) where: Base-Base interactions energy: -765.134 where: short stacking energy: -332.730 Base-Backbone interact. energy: -1.634 local terms energy: -329.901181 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -94.176 Dist. restrs. and SS energy: 7.752 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1066.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.756280 (E_RNA) where: Base-Base interactions energy: -742.327 where: short stacking energy: -312.416 Base-Backbone interact. energy: 5.177 local terms energy: -340.605832 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -68.187 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -88.344 Dist. restrs. and SS energy: 11.206 (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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -988.276666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.276666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.243353 (E_RNA) where: Base-Base interactions energy: -678.577 where: short stacking energy: -292.677 Base-Backbone interact. energy: 0.550 local terms energy: -315.215421 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -71.650 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -964.791398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.791398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.002674 (E_RNA) where: Base-Base interactions energy: -659.585 where: short stacking energy: -268.419 Base-Backbone interact. energy: 1.601 local terms energy: -313.019553 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -961.402787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.402787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.507671 (E_RNA) where: Base-Base interactions energy: -682.474 where: short stacking energy: -286.873 Base-Backbone interact. energy: -0.223 local terms energy: -287.809715 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -79.142 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -857.420707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.420707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.093742 (E_RNA) where: Base-Base interactions energy: -616.397 where: short stacking energy: -247.176 Base-Backbone interact. energy: 0.213 local terms energy: -257.909720 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -691.803894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.803894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.086253 (E_RNA) where: Base-Base interactions energy: -487.382 where: short stacking energy: -197.944 Base-Backbone interact. energy: 0.171 local terms energy: -222.875704 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 18.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1291.218737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.218737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.631551 (E_RNA) where: Base-Base interactions energy: -904.283 where: short stacking energy: -384.681 Base-Backbone interact. energy: -1.313 local terms energy: -386.035670 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -109.555 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1190.735456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.735456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.558791 (E_RNA) where: Base-Base interactions energy: -826.170 where: short stacking energy: -348.898 Base-Backbone interact. energy: -0.232 local terms energy: -367.156800 where: bonds (distance) C4'-P energy: -65.906 bonds (distance) P-C4' energy: -70.360 flat angles C4'-P-C4' energy: -80.480 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -96.458 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1094.922115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.922115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.835941 (E_RNA) where: Base-Base interactions energy: -747.580 where: short stacking energy: -309.885 Base-Backbone interact. energy: 0.924 local terms energy: -357.179730 where: bonds (distance) C4'-P energy: -72.028 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -72.856 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -89.164 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1066.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.130990 (E_RNA) where: Base-Base interactions energy: -760.322 where: short stacking energy: -320.711 Base-Backbone interact. energy: 2.115 local terms energy: -313.924513 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -88.274 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1037.589409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.589409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.320641 (E_RNA) where: Base-Base interactions energy: -712.510 where: short stacking energy: -307.630 Base-Backbone interact. energy: -1.054 local terms energy: -335.756980 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -74.129 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -989.115109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.115109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.650399 (E_RNA) where: Base-Base interactions energy: -677.588 where: short stacking energy: -301.161 Base-Backbone interact. energy: -2.277 local terms energy: -311.784915 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -90.836 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -972.093551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.093551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.154550 (E_RNA) where: Base-Base interactions energy: -685.625 where: short stacking energy: -288.454 Base-Backbone interact. energy: 2.944 local terms energy: -296.473122 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -914.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.026189 (E_RNA) where: Base-Base interactions energy: -639.243 where: short stacking energy: -260.692 Base-Backbone interact. energy: 1.482 local terms energy: -284.265184 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -857.943860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.943860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.275949 (E_RNA) where: Base-Base interactions energy: -595.501 where: short stacking energy: -245.703 Base-Backbone interact. energy: -0.395 local terms energy: -277.380045 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 15.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -751.322831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.322831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.086666 (E_RNA) where: Base-Base interactions energy: -510.584 where: short stacking energy: -212.877 Base-Backbone interact. energy: -0.918 local terms energy: -257.584471 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 17.764 (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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1310.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.859758 (E_RNA) where: Base-Base interactions energy: -925.603 where: short stacking energy: -374.857 Base-Backbone interact. energy: 0.478 local terms energy: -385.735002 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -55.997 tors. eta vs tors. theta energy: -105.042 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1202.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.332886 (E_RNA) where: Base-Base interactions energy: -827.965 where: short stacking energy: -339.625 Base-Backbone interact. energy: -0.955 local terms energy: -377.413639 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -101.459 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1102.451453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.451453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.406095 (E_RNA) where: Base-Base interactions energy: -763.387 where: short stacking energy: -311.030 Base-Backbone interact. energy: 0.560 local terms energy: -345.579359 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -91.751 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1050.186677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.235265 (E_RNA) where: Base-Base interactions energy: -730.626 where: short stacking energy: -295.422 Base-Backbone interact. energy: -1.291 local terms energy: -323.318506 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -82.508 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1036.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.633260 (E_RNA) where: Base-Base interactions energy: -734.141 where: short stacking energy: -311.119 Base-Backbone interact. energy: -0.939 local terms energy: -310.553280 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -88.246 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1012.438305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.454550 (E_RNA) where: Base-Base interactions energy: -696.663 where: short stacking energy: -287.261 Base-Backbone interact. energy: -1.027 local terms energy: -319.764737 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -999.831690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.831690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.520987 (E_RNA) where: Base-Base interactions energy: -709.164 where: short stacking energy: -283.539 Base-Backbone interact. energy: 0.089 local terms energy: -292.446618 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -968.616793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.616793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.350254 (E_RNA) where: Base-Base interactions energy: -660.379 where: short stacking energy: -274.758 Base-Backbone interact. energy: -0.874 local terms energy: -313.097662 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -815.464225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.464225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.788543 (E_RNA) where: Base-Base interactions energy: -552.390 where: short stacking energy: -228.427 Base-Backbone interact. energy: -0.350 local terms energy: -276.048846 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 13.324 (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: 27 Temperature: 1.350000 Total energy: -727.863333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.863333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.066205 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -195.456 Base-Backbone interact. energy: 4.489 local terms energy: -247.841522 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 16.203 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1311.544589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.544589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.361957 (E_RNA) where: Base-Base interactions energy: -944.287 where: short stacking energy: -385.376 Base-Backbone interact. energy: -1.562 local terms energy: -366.512681 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -57.159 tors. eta vs tors. theta energy: -107.783 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1190.289660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.289660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.832460 (E_RNA) where: Base-Base interactions energy: -839.570 where: short stacking energy: -337.365 Base-Backbone interact. energy: -0.795 local terms energy: -355.466819 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -98.355 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1126.555796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.555796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.047288 (E_RNA) where: Base-Base interactions energy: -779.165 where: short stacking energy: -317.163 Base-Backbone interact. energy: -0.450 local terms energy: -352.431912 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -74.205 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -90.959 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1053.267837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.267837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.584812 (E_RNA) where: Base-Base interactions energy: -719.310 where: short stacking energy: -302.544 Base-Backbone interact. energy: -0.558 local terms energy: -336.716721 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -86.567 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1027.571761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.571761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.649914 (E_RNA) where: Base-Base interactions energy: -711.981 where: short stacking energy: -304.850 Base-Backbone interact. energy: -1.284 local terms energy: -323.384885 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1008.841332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.841332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.405244 (E_RNA) where: Base-Base interactions energy: -693.906 where: short stacking energy: -294.716 Base-Backbone interact. energy: -0.995 local terms energy: -321.503875 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1038.241473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.241473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.069174 (E_RNA) where: Base-Base interactions energy: -730.569 where: short stacking energy: -306.071 Base-Backbone interact. energy: 0.423 local terms energy: -309.922452 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -89.938 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -975.118186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.118186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.254104 (E_RNA) where: Base-Base interactions energy: -668.435 where: short stacking energy: -286.361 Base-Backbone interact. energy: -0.222 local terms energy: -312.596311 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -831.985373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.985373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.436949 (E_RNA) where: Base-Base interactions energy: -577.674 where: short stacking energy: -225.373 Base-Backbone interact. energy: 0.013 local terms energy: -271.776155 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 17.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -779.914024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.914024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.378908 (E_RNA) where: Base-Base interactions energy: -553.144 where: short stacking energy: -204.214 Base-Backbone interact. energy: -0.030 local terms energy: -235.205086 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 8.465 (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: 29 Temperature: 0.900000 Total energy: -1326.242545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.242545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.841611 (E_RNA) where: Base-Base interactions energy: -943.124 where: short stacking energy: -389.797 Base-Backbone interact. energy: -0.478 local terms energy: -383.238807 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -117.755 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1191.063631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.063631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.660602 (E_RNA) where: Base-Base interactions energy: -820.636 where: short stacking energy: -352.232 Base-Backbone interact. energy: -2.899 local terms energy: -377.126300 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -57.458 tors. eta vs tors. theta energy: -106.583 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1124.619528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.619528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.268489 (E_RNA) where: Base-Base interactions energy: -786.296 where: short stacking energy: -337.519 Base-Backbone interact. energy: -2.408 local terms energy: -340.564367 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -93.728 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1042.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.993599 (E_RNA) where: Base-Base interactions energy: -727.898 where: short stacking energy: -312.804 Base-Backbone interact. energy: -0.003 local terms energy: -327.093269 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -65.755 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1031.185356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.185356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.877506 (E_RNA) where: Base-Base interactions energy: -717.384 where: short stacking energy: -312.651 Base-Backbone interact. energy: 0.576 local terms energy: -327.069666 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1016.006755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.006755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.485140 (E_RNA) where: Base-Base interactions energy: -717.554 where: short stacking energy: -295.269 Base-Backbone interact. energy: -2.272 local terms energy: -298.659776 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -74.843 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1024.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.071536 (E_RNA) where: Base-Base interactions energy: -723.770 where: short stacking energy: -307.098 Base-Backbone interact. energy: -0.713 local terms energy: -302.588809 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -84.268 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -955.056533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.767007 (E_RNA) where: Base-Base interactions energy: -652.611 where: short stacking energy: -263.687 Base-Backbone interact. energy: -1.936 local terms energy: -306.220404 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -865.991494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.991494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.707706 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -241.365 Base-Backbone interact. energy: 4.621 local terms energy: -285.312497 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 10.716 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -818.962264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.962264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.400435 (E_RNA) where: Base-Base interactions energy: -571.618 where: short stacking energy: -223.760 Base-Backbone interact. energy: 1.970 local terms energy: -263.752179 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 14.438 (S_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: 30 Temperature: 0.900000 Total energy: -1309.227633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.227633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.990610 (E_RNA) where: Base-Base interactions energy: -926.175 where: short stacking energy: -382.954 Base-Backbone interact. energy: -1.560 local terms energy: -382.255381 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -81.475 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -114.714 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1209.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.060985 (E_RNA) where: Base-Base interactions energy: -824.250 where: short stacking energy: -337.016 Base-Backbone interact. energy: 0.194 local terms energy: -390.005315 where: bonds (distance) C4'-P energy: -72.138 bonds (distance) P-C4' energy: -73.977 flat angles C4'-P-C4' energy: -82.578 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -104.080 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1132.192165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.192165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.206259 (E_RNA) where: Base-Base interactions energy: -783.383 where: short stacking energy: -332.946 Base-Backbone interact. energy: -0.255 local terms energy: -352.567985 where: bonds (distance) C4'-P energy: -71.326 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -94.804 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1073.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.780896 (E_RNA) where: Base-Base interactions energy: -741.991 where: short stacking energy: -325.535 Base-Backbone interact. energy: -0.108 local terms energy: -343.681491 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -98.834 Dist. restrs. and SS energy: 11.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1069.745918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.745918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.035884 (E_RNA) where: Base-Base interactions energy: -767.596 where: short stacking energy: -299.894 Base-Backbone interact. energy: -0.708 local terms energy: -310.731399 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -62.075 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1019.590951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.590951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.598335 (E_RNA) where: Base-Base interactions energy: -707.454 where: short stacking energy: -286.602 Base-Backbone interact. energy: -0.568 local terms energy: -315.575740 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -76.507 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1043.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.556730 (E_RNA) where: Base-Base interactions energy: -725.074 where: short stacking energy: -299.129 Base-Backbone interact. energy: -1.020 local terms energy: -321.462946 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -81.991 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -976.996340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.996340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.582216 (E_RNA) where: Base-Base interactions energy: -677.593 where: short stacking energy: -279.702 Base-Backbone interact. energy: -0.344 local terms energy: -305.645424 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -89.617 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -848.779546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.779546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.360725 (E_RNA) where: Base-Base interactions energy: -605.971 where: short stacking energy: -230.037 Base-Backbone interact. energy: -2.198 local terms energy: -245.191730 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -808.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.395119 (E_RNA) where: Base-Base interactions energy: -555.952 where: short stacking energy: -208.366 Base-Backbone interact. energy: 0.324 local terms energy: -262.767561 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1298.171199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.125222 (E_RNA) where: Base-Base interactions energy: -910.390 where: short stacking energy: -380.139 Base-Backbone interact. energy: -0.461 local terms energy: -388.275059 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -81.269 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -118.246 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1188.011554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.011554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.198542 (E_RNA) where: Base-Base interactions energy: -840.037 where: short stacking energy: -347.350 Base-Backbone interact. energy: -1.079 local terms energy: -354.083368 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -93.124 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1120.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.022738 (E_RNA) where: Base-Base interactions energy: -776.964 where: short stacking energy: -326.942 Base-Backbone interact. energy: -2.167 local terms energy: -350.892022 where: bonds (distance) C4'-P energy: -66.672 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -104.707 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1081.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.461723 (E_RNA) where: Base-Base interactions energy: -744.576 where: short stacking energy: -302.371 Base-Backbone interact. energy: 0.184 local terms energy: -347.069235 where: bonds (distance) C4'-P energy: -72.160 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -72.494 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -90.734 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1054.772741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.772741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.741995 (E_RNA) where: Base-Base interactions energy: -743.926 where: short stacking energy: -317.274 Base-Backbone interact. energy: 2.961 local terms energy: -323.776623 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -67.252 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1051.721463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.883080 (E_RNA) where: Base-Base interactions energy: -733.850 where: short stacking energy: -305.398 Base-Backbone interact. energy: -0.003 local terms energy: -321.030911 where: bonds (distance) C4'-P energy: -60.191 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -81.126 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1016.913358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.913358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.458130 (E_RNA) where: Base-Base interactions energy: -701.979 where: short stacking energy: -292.605 Base-Backbone interact. energy: -1.757 local terms energy: -317.722002 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1012.423340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.423340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.739756 (E_RNA) where: Base-Base interactions energy: -695.399 where: short stacking energy: -281.163 Base-Backbone interact. energy: -0.410 local terms energy: -320.931072 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -83.269 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -899.417106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.417106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.836121 (E_RNA) where: Base-Base interactions energy: -643.665 where: short stacking energy: -261.146 Base-Backbone interact. energy: -1.132 local terms energy: -264.039090 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 9.419 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -827.588907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.588907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.471933 (E_RNA) where: Base-Base interactions energy: -580.621 where: short stacking energy: -232.142 Base-Backbone interact. energy: -0.227 local terms energy: -255.623593 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1310.490022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.490022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.056163 (E_RNA) where: Base-Base interactions energy: -920.829 where: short stacking energy: -372.399 Base-Backbone interact. energy: -0.762 local terms energy: -389.464447 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -52.976 tors. eta vs tors. theta energy: -109.457 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1198.418420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.418420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.737836 (E_RNA) where: Base-Base interactions energy: -837.366 where: short stacking energy: -327.312 Base-Backbone interact. energy: -3.109 local terms energy: -363.263085 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -98.600 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1150.628884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.628884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.384945 (E_RNA) where: Base-Base interactions energy: -788.169 where: short stacking energy: -343.396 Base-Backbone interact. energy: 0.818 local terms energy: -371.033343 where: bonds (distance) C4'-P energy: -72.581 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -84.203 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -101.751 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1053.320758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.320758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.400987 (E_RNA) where: Base-Base interactions energy: -729.555 where: short stacking energy: -306.381 Base-Backbone interact. energy: -0.252 local terms energy: -330.593199 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -70.713 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -88.281 Dist. restrs. and SS energy: 7.080 (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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1094.849834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.849834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.323648 (E_RNA) where: Base-Base interactions energy: -733.054 where: short stacking energy: -321.502 Base-Backbone interact. energy: -1.744 local terms energy: -361.525554 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -59.394 tors. eta vs tors. theta energy: -87.085 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -999.597377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.597377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.573553 (E_RNA) where: Base-Base interactions energy: -701.134 where: short stacking energy: -279.268 Base-Backbone interact. energy: -0.745 local terms energy: -304.693936 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -81.232 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: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1017.676092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.676092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.842025 (E_RNA) where: Base-Base interactions energy: -712.994 where: short stacking energy: -299.917 Base-Backbone interact. energy: -3.287 local terms energy: -310.561254 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -93.492 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -971.922059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.922059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.308251 (E_RNA) where: Base-Base interactions energy: -662.046 where: short stacking energy: -273.400 Base-Backbone interact. energy: -1.582 local terms energy: -310.680473 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -75.526 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -859.597049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.597049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.391983 (E_RNA) where: Base-Base interactions energy: -609.460 where: short stacking energy: -241.895 Base-Backbone interact. energy: -0.397 local terms energy: -259.535198 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -832.450165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.450165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.118086 (E_RNA) where: Base-Base interactions energy: -576.157 where: short stacking energy: -223.242 Base-Backbone interact. energy: -1.823 local terms energy: -264.137554 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -53.983 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1325.587989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.587989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.668285 (E_RNA) where: Base-Base interactions energy: -931.903 where: short stacking energy: -390.066 Base-Backbone interact. energy: -1.201 local terms energy: -393.564293 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -119.648 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1215.837936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.837936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.029497 (E_RNA) where: Base-Base interactions energy: -850.139 where: short stacking energy: -355.185 Base-Backbone interact. energy: -0.773 local terms energy: -370.117236 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -101.514 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1121.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.199480 (E_RNA) where: Base-Base interactions energy: -788.256 where: short stacking energy: -326.455 Base-Backbone interact. energy: 0.737 local terms energy: -341.680388 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -76.025 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -86.157 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1119.875229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.875229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.947106 (E_RNA) where: Base-Base interactions energy: -788.876 where: short stacking energy: -324.254 Base-Backbone interact. energy: -1.021 local terms energy: -331.049816 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -81.485 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1040.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.771742 (E_RNA) where: Base-Base interactions energy: -737.097 where: short stacking energy: -298.889 Base-Backbone interact. energy: -1.342 local terms energy: -312.333185 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 10.557 (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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1004.160089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.367342 (E_RNA) where: Base-Base interactions energy: -682.180 where: short stacking energy: -296.263 Base-Backbone interact. energy: -1.683 local terms energy: -328.504498 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -80.142 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1016.456656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.456656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.689365 (E_RNA) where: Base-Base interactions energy: -700.354 where: short stacking energy: -299.009 Base-Backbone interact. energy: -1.449 local terms energy: -319.886425 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -89.162 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -974.899547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.899547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.770414 (E_RNA) where: Base-Base interactions energy: -677.280 where: short stacking energy: -283.909 Base-Backbone interact. energy: 4.305 local terms energy: -305.796176 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -74.446 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -860.363268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.363268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.769664 (E_RNA) where: Base-Base interactions energy: -602.052 where: short stacking energy: -230.546 Base-Backbone interact. energy: 0.432 local terms energy: -267.150065 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -837.955798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.955798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.225364 (E_RNA) where: Base-Base interactions energy: -584.286 where: short stacking energy: -236.731 Base-Backbone interact. energy: -1.979 local terms energy: -259.960602 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1311.711893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.711893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.520033 (E_RNA) where: Base-Base interactions energy: -917.942 where: short stacking energy: -385.695 Base-Backbone interact. energy: 0.702 local terms energy: -395.279348 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -115.307 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1178.516771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.516771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.410825 (E_RNA) where: Base-Base interactions energy: -828.024 where: short stacking energy: -351.109 Base-Backbone interact. energy: -1.861 local terms energy: -354.525604 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -96.517 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1144.461336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.461336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.055248 (E_RNA) where: Base-Base interactions energy: -791.593 where: short stacking energy: -319.566 Base-Backbone interact. energy: -0.792 local terms energy: -352.670321 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1101.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.912399 (E_RNA) where: Base-Base interactions energy: -762.381 where: short stacking energy: -323.386 Base-Backbone interact. energy: -1.206 local terms energy: -345.325196 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -50.720 tors. eta vs tors. theta energy: -93.824 Dist. restrs. and SS energy: 7.911 (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: 34 Temperature: 1.100000 Total energy: -1039.184695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.184695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.800380 (E_RNA) where: Base-Base interactions energy: -741.634 where: short stacking energy: -298.962 Base-Backbone interact. energy: 0.342 local terms energy: -305.508222 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1002.101006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.101006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.035730 (E_RNA) where: Base-Base interactions energy: -711.697 where: short stacking energy: -304.198 Base-Backbone interact. energy: -1.764 local terms energy: -298.574672 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1000.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.889136 (E_RNA) where: Base-Base interactions energy: -702.525 where: short stacking energy: -290.645 Base-Backbone interact. energy: -0.297 local terms energy: -299.067503 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -991.000966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.000966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.091015 (E_RNA) where: Base-Base interactions energy: -707.712 where: short stacking energy: -287.863 Base-Backbone interact. energy: -0.169 local terms energy: -290.209734 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -78.516 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -884.010380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.010380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.459111 (E_RNA) where: Base-Base interactions energy: -625.597 where: short stacking energy: -238.623 Base-Backbone interact. energy: -0.508 local terms energy: -263.354156 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -847.793882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.793882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.360333 (E_RNA) where: Base-Base interactions energy: -597.950 where: short stacking energy: -233.787 Base-Backbone interact. energy: -0.480 local terms energy: -254.929938 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1323.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.285855 (E_RNA) where: Base-Base interactions energy: -928.370 where: short stacking energy: -400.206 Base-Backbone interact. energy: -1.124 local terms energy: -394.792022 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -118.757 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1197.028337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.028337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.522146 (E_RNA) where: Base-Base interactions energy: -837.987 where: short stacking energy: -355.090 Base-Backbone interact. energy: 0.465 local terms energy: -366.999797 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -100.554 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: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1134.609600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.609600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.324485 (E_RNA) where: Base-Base interactions energy: -789.769 where: short stacking energy: -334.422 Base-Backbone interact. energy: -0.956 local terms energy: -344.598802 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -92.494 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1064.799822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.799822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.479274 (E_RNA) where: Base-Base interactions energy: -740.615 where: short stacking energy: -320.395 Base-Backbone interact. energy: -1.340 local terms energy: -328.524684 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1074.341836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.341836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.221670 (E_RNA) where: Base-Base interactions energy: -752.696 where: short stacking energy: -339.841 Base-Backbone interact. energy: -0.665 local terms energy: -328.860000 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1012.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.623343 (E_RNA) where: Base-Base interactions energy: -709.791 where: short stacking energy: -296.934 Base-Backbone interact. energy: -1.042 local terms energy: -303.791225 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -79.005 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -996.499721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.499721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.393475 (E_RNA) where: Base-Base interactions energy: -705.484 where: short stacking energy: -295.017 Base-Backbone interact. energy: -1.076 local terms energy: -299.833481 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -84.459 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -934.582550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.582550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.710862 (E_RNA) where: Base-Base interactions energy: -664.044 where: short stacking energy: -275.482 Base-Backbone interact. energy: -2.158 local terms energy: -275.509476 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -60.831 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -903.191862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.191862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.051163 (E_RNA) where: Base-Base interactions energy: -630.432 where: short stacking energy: -257.669 Base-Backbone interact. energy: -0.554 local terms energy: -286.065087 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -843.410982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.410982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.471728 (E_RNA) where: Base-Base interactions energy: -594.183 where: short stacking energy: -255.220 Base-Backbone interact. energy: -0.541 local terms energy: -260.748298 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: 12.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1310.226445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.226445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.346239 (E_RNA) where: Base-Base interactions energy: -922.132 where: short stacking energy: -396.806 Base-Backbone interact. energy: -0.938 local terms energy: -388.276820 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -116.692 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1217.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.218459 (E_RNA) where: Base-Base interactions energy: -837.307 where: short stacking energy: -364.625 Base-Backbone interact. energy: -2.671 local terms energy: -384.241068 where: bonds (distance) C4'-P energy: -72.815 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -108.540 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1162.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.976096 (E_RNA) where: Base-Base interactions energy: -813.109 where: short stacking energy: -326.522 Base-Backbone interact. energy: -1.815 local terms energy: -349.052008 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -98.605 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1061.497421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.950258 (E_RNA) where: Base-Base interactions energy: -723.419 where: short stacking energy: -302.639 Base-Backbone interact. energy: 1.566 local terms energy: -345.097422 where: bonds (distance) C4'-P energy: -72.337 bonds (distance) P-C4' energy: -65.989 flat angles C4'-P-C4' energy: -72.668 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -88.882 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1064.078832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.078832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.596581 (E_RNA) where: Base-Base interactions energy: -733.172 where: short stacking energy: -319.049 Base-Backbone interact. energy: -2.476 local terms energy: -333.948806 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -91.441 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1030.590133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.590133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.783509 (E_RNA) where: Base-Base interactions energy: -715.011 where: short stacking energy: -318.995 Base-Backbone interact. energy: 0.063 local terms energy: -319.836144 where: bonds (distance) C4'-P energy: -67.109 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -94.010 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1013.699000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.699000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.164443 (E_RNA) where: Base-Base interactions energy: -695.500 where: short stacking energy: -284.202 Base-Backbone interact. energy: -1.665 local terms energy: -323.999685 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -974.351239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.351239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.014964 (E_RNA) where: Base-Base interactions energy: -671.870 where: short stacking energy: -272.529 Base-Backbone interact. energy: 1.376 local terms energy: -310.521234 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -66.374 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -865.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.372416 (E_RNA) where: Base-Base interactions energy: -597.957 where: short stacking energy: -246.492 Base-Backbone interact. energy: -2.296 local terms energy: -278.119617 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 12.657 (S_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: 36 Temperature: 1.350000 Total energy: -834.983346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.983346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.407702 (E_RNA) where: Base-Base interactions energy: -600.817 where: short stacking energy: -240.006 Base-Backbone interact. energy: -0.874 local terms energy: -245.717352 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1308.669633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.669633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.647328 (E_RNA) where: Base-Base interactions energy: -925.161 where: short stacking energy: -387.889 Base-Backbone interact. energy: -1.125 local terms energy: -383.361079 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -112.739 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1211.419085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.419085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.822764 (E_RNA) where: Base-Base interactions energy: -850.121 where: short stacking energy: -344.170 Base-Backbone interact. energy: -2.861 local terms energy: -358.840803 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1182.455443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.455443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.262933 (E_RNA) where: Base-Base interactions energy: -846.566 where: short stacking energy: -350.632 Base-Backbone interact. energy: -2.094 local terms energy: -340.603253 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -98.574 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1076.203285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.203285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.766034 (E_RNA) where: Base-Base interactions energy: -777.064 where: short stacking energy: -308.693 Base-Backbone interact. energy: 3.840 local terms energy: -312.541486 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -88.429 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1054.330557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.330557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.846189 (E_RNA) where: Base-Base interactions energy: -730.287 where: short stacking energy: -328.795 Base-Backbone interact. energy: -2.624 local terms energy: -328.935271 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -90.967 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1027.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.435147 (E_RNA) where: Base-Base interactions energy: -734.064 where: short stacking energy: -315.716 Base-Backbone interact. energy: 0.587 local terms energy: -302.957705 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1000.832891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.464641 (E_RNA) where: Base-Base interactions energy: -714.295 where: short stacking energy: -310.030 Base-Backbone interact. energy: -0.599 local terms energy: -292.570623 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -77.287 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -974.088802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.088802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.318912 (E_RNA) where: Base-Base interactions energy: -668.893 where: short stacking energy: -264.395 Base-Backbone interact. energy: 2.035 local terms energy: -314.461137 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -80.787 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -865.946146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.946146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.180164 (E_RNA) where: Base-Base interactions energy: -629.081 where: short stacking energy: -248.649 Base-Backbone interact. energy: 3.613 local terms energy: -251.711772 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -881.895223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.895223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.899639 (E_RNA) where: Base-Base interactions energy: -634.036 where: short stacking energy: -260.265 Base-Backbone interact. energy: -0.192 local terms energy: -255.671747 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1327.552726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.552726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.000334 (E_RNA) where: Base-Base interactions energy: -925.177 where: short stacking energy: -384.846 Base-Backbone interact. energy: -1.263 local terms energy: -401.559734 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -83.866 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -113.260 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1199.481079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.481079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.303181 (E_RNA) where: Base-Base interactions energy: -831.015 where: short stacking energy: -336.473 Base-Backbone interact. energy: -2.263 local terms energy: -368.024741 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -99.357 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1208.800543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.800543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.711722 (E_RNA) where: Base-Base interactions energy: -867.765 where: short stacking energy: -342.217 Base-Backbone interact. energy: -2.032 local terms energy: -342.914970 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -74.569 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -92.643 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1081.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.786790 (E_RNA) where: Base-Base interactions energy: -761.813 where: short stacking energy: -323.434 Base-Backbone interact. energy: 0.128 local terms energy: -328.101646 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -96.120 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1070.040373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.040373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.596471 (E_RNA) where: Base-Base interactions energy: -736.298 where: short stacking energy: -310.683 Base-Backbone interact. energy: 0.193 local terms energy: -340.491587 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -92.532 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1043.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.033377 (E_RNA) where: Base-Base interactions energy: -723.535 where: short stacking energy: -300.194 Base-Backbone interact. energy: -1.421 local terms energy: -324.077193 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: 5.244 (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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1009.409167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.409167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.191243 (E_RNA) where: Base-Base interactions energy: -708.386 where: short stacking energy: -311.537 Base-Backbone interact. energy: -0.241 local terms energy: -304.564210 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -84.386 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -951.980385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.980385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.517150 (E_RNA) where: Base-Base interactions energy: -656.720 where: short stacking energy: -270.638 Base-Backbone interact. energy: 6.142 local terms energy: -308.938965 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -78.944 Dist. restrs. and SS energy: 7.537 (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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -898.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.459427 (E_RNA) where: Base-Base interactions energy: -619.941 where: short stacking energy: -280.071 Base-Backbone interact. energy: -0.097 local terms energy: -292.421423 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: 13.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -845.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.255369 (E_RNA) where: Base-Base interactions energy: -601.969 where: short stacking energy: -241.162 Base-Backbone interact. energy: 1.075 local terms energy: -253.361862 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1325.081450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.081450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.810913 (E_RNA) where: Base-Base interactions energy: -928.685 where: short stacking energy: -390.665 Base-Backbone interact. energy: -0.509 local terms energy: -396.617578 where: bonds (distance) C4'-P energy: -78.761 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -78.507 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -117.160 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1182.557284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.557284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.234990 (E_RNA) where: Base-Base interactions energy: -828.946 where: short stacking energy: -341.712 Base-Backbone interact. energy: 1.029 local terms energy: -355.318748 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -77.344 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1211.164077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.164077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.591380 (E_RNA) where: Base-Base interactions energy: -860.655 where: short stacking energy: -358.769 Base-Backbone interact. energy: 2.450 local terms energy: -354.386904 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -108.486 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1075.210094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.210094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.168004 (E_RNA) where: Base-Base interactions energy: -747.418 where: short stacking energy: -312.792 Base-Backbone interact. energy: -0.887 local terms energy: -337.862646 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -85.373 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1056.762132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.762132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.134768 (E_RNA) where: Base-Base interactions energy: -748.776 where: short stacking energy: -309.517 Base-Backbone interact. energy: -2.306 local terms energy: -315.053001 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: 9.373 (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: 39 Temperature: 1.150000 Total energy: -1040.910909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.910909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.926427 (E_RNA) where: Base-Base interactions energy: -726.850 where: short stacking energy: -309.326 Base-Backbone interact. energy: -2.544 local terms energy: -317.532175 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 6.016 (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: 39 Temperature: 1.200000 Total energy: -1000.990263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.990263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.949157 (E_RNA) where: Base-Base interactions energy: -692.038 where: short stacking energy: -281.804 Base-Backbone interact. energy: -0.878 local terms energy: -317.033421 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -85.156 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -950.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.104215 (E_RNA) where: Base-Base interactions energy: -671.485 where: short stacking energy: -263.599 Base-Backbone interact. energy: -0.024 local terms energy: -284.595976 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -70.874 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -886.985545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.985545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.198959 (E_RNA) where: Base-Base interactions energy: -612.155 where: short stacking energy: -263.793 Base-Backbone interact. energy: -1.039 local terms energy: -282.004753 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -846.251728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.251728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.988236 (E_RNA) where: Base-Base interactions energy: -600.931 where: short stacking energy: -249.915 Base-Backbone interact. energy: -0.547 local terms energy: -256.510127 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 11.737 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1331.171995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.171995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.199592 (E_RNA) where: Base-Base interactions energy: -949.083 where: short stacking energy: -395.476 Base-Backbone interact. energy: -1.163 local terms energy: -381.953649 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -119.176 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1197.045229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.045229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.550428 (E_RNA) where: Base-Base interactions energy: -828.318 where: short stacking energy: -343.677 Base-Backbone interact. energy: -2.949 local terms energy: -366.284215 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -98.438 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1206.594749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.594749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.311090 (E_RNA) where: Base-Base interactions energy: -855.080 where: short stacking energy: -355.180 Base-Backbone interact. energy: -0.631 local terms energy: -352.600376 where: bonds (distance) C4'-P energy: -66.846 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -76.784 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -99.628 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1087.812662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.812662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.604829 (E_RNA) where: Base-Base interactions energy: -777.131 where: short stacking energy: -330.115 Base-Backbone interact. energy: 1.253 local terms energy: -324.726877 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -89.812 Dist. restrs. and SS energy: 12.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1044.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.776863 (E_RNA) where: Base-Base interactions energy: -741.230 where: short stacking energy: -316.046 Base-Backbone interact. energy: -2.375 local terms energy: -310.171482 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -86.146 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1020.943115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.943115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.294571 (E_RNA) where: Base-Base interactions energy: -734.454 where: short stacking energy: -300.007 Base-Backbone interact. energy: 4.236 local terms energy: -293.076051 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1055.350249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.350249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.377040 (E_RNA) where: Base-Base interactions energy: -725.525 where: short stacking energy: -308.206 Base-Backbone interact. energy: -1.977 local terms energy: -332.874667 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -91.511 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -969.108946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.108946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.659352 (E_RNA) where: Base-Base interactions energy: -671.426 where: short stacking energy: -269.793 Base-Backbone interact. energy: -1.238 local terms energy: -301.995420 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -76.211 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -849.373714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.373714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.327155 (E_RNA) where: Base-Base interactions energy: -586.606 where: short stacking energy: -239.088 Base-Backbone interact. energy: 0.237 local terms energy: -271.957542 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -65.195 Dist. restrs. and SS energy: 8.953 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -893.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.314458 (E_RNA) where: Base-Base interactions energy: -612.691 where: short stacking energy: -259.695 Base-Backbone interact. energy: 3.010 local terms energy: -291.633505 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -78.856 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1310.364202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.364202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.119734 (E_RNA) where: Base-Base interactions energy: -917.777 where: short stacking energy: -388.516 Base-Backbone interact. energy: -0.450 local terms energy: -392.892903 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -62.132 tors. eta vs tors. theta energy: -117.792 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1209.944935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.944935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.797198 (E_RNA) where: Base-Base interactions energy: -869.164 where: short stacking energy: -367.901 Base-Backbone interact. energy: -2.542 local terms energy: -343.091476 where: bonds (distance) C4'-P energy: -67.393 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -99.317 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1177.443135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.443135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.969345 (E_RNA) where: Base-Base interactions energy: -828.479 where: short stacking energy: -336.319 Base-Backbone interact. energy: -1.341 local terms energy: -348.149100 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -55.559 tors. eta vs tors. theta energy: -99.225 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1120.921333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.921333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.231249 (E_RNA) where: Base-Base interactions energy: -784.925 where: short stacking energy: -326.203 Base-Backbone interact. energy: -0.679 local terms energy: -340.627635 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1041.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.188003 (E_RNA) where: Base-Base interactions energy: -720.796 where: short stacking energy: -289.697 Base-Backbone interact. energy: -1.513 local terms energy: -328.879587 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1043.051380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.051380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.220446 (E_RNA) where: Base-Base interactions energy: -734.150 where: short stacking energy: -308.918 Base-Backbone interact. energy: -0.146 local terms energy: -313.925019 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1009.184566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.184566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.813402 (E_RNA) where: Base-Base interactions energy: -701.927 where: short stacking energy: -299.231 Base-Backbone interact. energy: -0.415 local terms energy: -310.471189 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -84.604 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -944.936139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.936139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.827439 (E_RNA) where: Base-Base interactions energy: -649.983 where: short stacking energy: -277.047 Base-Backbone interact. energy: 0.543 local terms energy: -302.387724 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 6.891 (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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -879.218116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.218116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.285203 (E_RNA) where: Base-Base interactions energy: -609.908 where: short stacking energy: -251.319 Base-Backbone interact. energy: -2.005 local terms energy: -280.372164 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 13.067 (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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -913.029817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.029817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.133677 (E_RNA) where: Base-Base interactions energy: -614.963 where: short stacking energy: -263.942 Base-Backbone interact. energy: 1.606 local terms energy: -308.776530 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1326.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.093195 (E_RNA) where: Base-Base interactions energy: -927.902 where: short stacking energy: -379.085 Base-Backbone interact. energy: -1.193 local terms energy: -398.997471 where: bonds (distance) C4'-P energy: -76.780 bonds (distance) P-C4' energy: -77.983 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1221.459224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.459224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.913346 (E_RNA) where: Base-Base interactions energy: -862.581 where: short stacking energy: -361.781 Base-Backbone interact. energy: -0.483 local terms energy: -363.849845 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -101.876 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1191.271464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.271464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.663163 (E_RNA) where: Base-Base interactions energy: -850.566 where: short stacking energy: -366.929 Base-Backbone interact. energy: 0.327 local terms energy: -342.424082 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -98.271 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1125.870650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.870650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.241683 (E_RNA) where: Base-Base interactions energy: -794.405 where: short stacking energy: -322.398 Base-Backbone interact. energy: -0.541 local terms energy: -335.296031 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -92.506 Dist. restrs. and SS energy: 4.371 (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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1041.671007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.671007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.794900 (E_RNA) where: Base-Base interactions energy: -752.334 where: short stacking energy: -316.947 Base-Backbone interact. energy: -2.173 local terms energy: -296.288044 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 9.124 (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: 42 Temperature: 1.150000 Total energy: -1010.931091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.931091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.012385 (E_RNA) where: Base-Base interactions energy: -698.869 where: short stacking energy: -285.067 Base-Backbone interact. energy: -1.310 local terms energy: -323.833510 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -80.377 Dist. restrs. and SS energy: 13.081 (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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1024.464689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.464689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.191774 (E_RNA) where: Base-Base interactions energy: -717.986 where: short stacking energy: -307.313 Base-Backbone interact. energy: -0.834 local terms energy: -308.371386 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -84.927 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: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -947.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.823634 (E_RNA) where: Base-Base interactions energy: -649.920 where: short stacking energy: -286.820 Base-Backbone interact. energy: -1.883 local terms energy: -299.020758 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: 3.360 (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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -882.526792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.526792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.768697 (E_RNA) where: Base-Base interactions energy: -622.818 where: short stacking energy: -241.412 Base-Backbone interact. energy: -3.651 local terms energy: -262.300089 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -59.864 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -864.845673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.845673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.677039 (E_RNA) where: Base-Base interactions energy: -613.934 where: short stacking energy: -253.418 Base-Backbone interact. energy: -2.201 local terms energy: -264.542492 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -65.529 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1307.451780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.451780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.988070 (E_RNA) where: Base-Base interactions energy: -923.412 where: short stacking energy: -384.463 Base-Backbone interact. energy: -1.162 local terms energy: -383.414240 where: bonds (distance) C4'-P energy: -73.187 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -115.753 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1194.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.949328 (E_RNA) where: Base-Base interactions energy: -845.011 where: short stacking energy: -365.972 Base-Backbone interact. energy: 4.708 local terms energy: -355.646737 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -104.075 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1203.477153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.477153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.624225 (E_RNA) where: Base-Base interactions energy: -857.879 where: short stacking energy: -351.988 Base-Backbone interact. energy: -2.067 local terms energy: -345.679021 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -99.587 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1154.075797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.075797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.860718 (E_RNA) where: Base-Base interactions energy: -817.867 where: short stacking energy: -329.400 Base-Backbone interact. energy: -1.512 local terms energy: -339.482037 where: bonds (distance) C4'-P energy: -65.297 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1057.965944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.965944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.582330 (E_RNA) where: Base-Base interactions energy: -733.430 where: short stacking energy: -322.162 Base-Backbone interact. energy: -1.513 local terms energy: -328.639435 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -88.347 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1056.645787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.645787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.976029 (E_RNA) where: Base-Base interactions energy: -713.604 where: short stacking energy: -303.039 Base-Backbone interact. energy: -2.148 local terms energy: -344.223833 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -93.507 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -962.550688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.550688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.129332 (E_RNA) where: Base-Base interactions energy: -669.418 where: short stacking energy: -282.518 Base-Backbone interact. energy: 0.799 local terms energy: -304.510235 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -74.813 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -76.425 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -995.575283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.575283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.079039 (E_RNA) where: Base-Base interactions energy: -678.294 where: short stacking energy: -293.832 Base-Backbone interact. energy: 1.982 local terms energy: -325.766507 where: bonds (distance) C4'-P energy: -74.933 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -896.312230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.312230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.554869 (E_RNA) where: Base-Base interactions energy: -634.190 where: short stacking energy: -252.326 Base-Backbone interact. energy: -1.176 local terms energy: -268.188459 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -881.109762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.109762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.278044 (E_RNA) where: Base-Base interactions energy: -619.728 where: short stacking energy: -238.151 Base-Backbone interact. energy: -1.438 local terms energy: -268.112381 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -74.462 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1309.964937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.964937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.968430 (E_RNA) where: Base-Base interactions energy: -933.586 where: short stacking energy: -400.426 Base-Backbone interact. energy: -0.973 local terms energy: -377.409719 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -111.978 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1196.928695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.928695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.446570 (E_RNA) where: Base-Base interactions energy: -817.533 where: short stacking energy: -330.583 Base-Backbone interact. energy: -2.720 local terms energy: -377.193098 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -54.601 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1214.219366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.219366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.446625 (E_RNA) where: Base-Base interactions energy: -854.505 where: short stacking energy: -339.136 Base-Backbone interact. energy: -1.624 local terms energy: -363.317648 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -74.297 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -98.750 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1146.985868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.985868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.241023 (E_RNA) where: Base-Base interactions energy: -797.519 where: short stacking energy: -327.200 Base-Backbone interact. energy: -1.036 local terms energy: -353.686323 where: bonds (distance) C4'-P energy: -73.169 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -91.698 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1063.041189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.041189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.943797 (E_RNA) where: Base-Base interactions energy: -734.827 where: short stacking energy: -301.037 Base-Backbone interact. energy: -2.365 local terms energy: -330.751475 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -89.020 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1059.389816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.389816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.423699 (E_RNA) where: Base-Base interactions energy: -737.927 where: short stacking energy: -306.834 Base-Backbone interact. energy: -0.685 local terms energy: -327.811460 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1002.921858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.921858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.217494 (E_RNA) where: Base-Base interactions energy: -706.220 where: short stacking energy: -294.472 Base-Backbone interact. energy: 0.330 local terms energy: -301.328040 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -955.382324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.382324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.029501 (E_RNA) where: Base-Base interactions energy: -670.561 where: short stacking energy: -278.502 Base-Backbone interact. energy: 0.981 local terms energy: -291.448991 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -908.070683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.070683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.577927 (E_RNA) where: Base-Base interactions energy: -639.707 where: short stacking energy: -269.565 Base-Backbone interact. energy: 0.457 local terms energy: -275.327692 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -857.535955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.535955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.120732 (E_RNA) where: Base-Base interactions energy: -598.351 where: short stacking energy: -244.525 Base-Backbone interact. energy: -1.651 local terms energy: -270.118975 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 12.585 (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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1302.501615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.501615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.297258 (E_RNA) where: Base-Base interactions energy: -912.124 where: short stacking energy: -384.874 Base-Backbone interact. energy: -0.646 local terms energy: -390.527474 where: bonds (distance) C4'-P energy: -69.812 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -86.829 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -114.139 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: 45 Temperature: 0.950000 Total energy: -1245.808268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.808268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.547499 (E_RNA) where: Base-Base interactions energy: -881.775 where: short stacking energy: -359.039 Base-Backbone interact. energy: 2.086 local terms energy: -366.858548 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -98.669 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1186.831436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.504579 (E_RNA) where: Base-Base interactions energy: -817.156 where: short stacking energy: -338.496 Base-Backbone interact. energy: -3.183 local terms energy: -367.166214 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -100.547 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1099.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.608196 (E_RNA) where: Base-Base interactions energy: -748.893 where: short stacking energy: -344.141 Base-Backbone interact. energy: -0.818 local terms energy: -353.897018 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -81.999 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -97.221 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1091.582550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.582550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.190328 (E_RNA) where: Base-Base interactions energy: -769.135 where: short stacking energy: -319.382 Base-Backbone interact. energy: -2.987 local terms energy: -326.067642 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -93.826 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1012.397911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.092284 (E_RNA) where: Base-Base interactions energy: -705.038 where: short stacking energy: -293.302 Base-Backbone interact. energy: -1.152 local terms energy: -310.902532 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -86.634 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1024.136597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.136597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.776664 (E_RNA) where: Base-Base interactions energy: -722.047 where: short stacking energy: -299.855 Base-Backbone interact. energy: -0.922 local terms energy: -303.808040 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -81.487 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -932.946986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.946986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.013019 (E_RNA) where: Base-Base interactions energy: -657.867 where: short stacking energy: -265.577 Base-Backbone interact. energy: -0.891 local terms energy: -281.255028 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -887.698116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.001616 (E_RNA) where: Base-Base interactions energy: -611.457 where: short stacking energy: -240.459 Base-Backbone interact. energy: -1.069 local terms energy: -280.475040 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -69.621 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -888.362803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.362803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.839076 (E_RNA) where: Base-Base interactions energy: -623.031 where: short stacking energy: -264.462 Base-Backbone interact. energy: 1.314 local terms energy: -279.121555 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 12.476 (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: 46 Temperature: 0.900000 Total energy: -1317.640084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.640084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.290587 (E_RNA) where: Base-Base interactions energy: -918.807 where: short stacking energy: -381.173 Base-Backbone interact. energy: -0.662 local terms energy: -399.821365 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -71.106 flat angles C4'-P-C4' energy: -85.250 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -113.924 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1235.105137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.105137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.148577 (E_RNA) where: Base-Base interactions energy: -880.395 where: short stacking energy: -361.945 Base-Backbone interact. energy: -0.512 local terms energy: -357.241465 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -78.908 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -105.864 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1165.569094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.569094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.621674 (E_RNA) where: Base-Base interactions energy: -831.277 where: short stacking energy: -341.302 Base-Backbone interact. energy: 2.717 local terms energy: -338.061911 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -76.195 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -92.354 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1082.619216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.619216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.717447 (E_RNA) where: Base-Base interactions energy: -756.506 where: short stacking energy: -324.793 Base-Backbone interact. energy: -1.031 local terms energy: -328.180238 where: bonds (distance) C4'-P energy: -67.417 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -89.366 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1090.480474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.481444 (E_RNA) where: Base-Base interactions energy: -767.776 where: short stacking energy: -310.929 Base-Backbone interact. energy: 4.119 local terms energy: -330.824058 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -80.831 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1026.288670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.288670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.520794 (E_RNA) where: Base-Base interactions energy: -706.776 where: short stacking energy: -293.483 Base-Backbone interact. energy: -1.420 local terms energy: -325.324486 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1022.352509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.352509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.527449 (E_RNA) where: Base-Base interactions energy: -702.858 where: short stacking energy: -287.917 Base-Backbone interact. energy: -0.505 local terms energy: -321.165387 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -86.993 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: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -967.834874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.834874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.916823 (E_RNA) where: Base-Base interactions energy: -671.711 where: short stacking energy: -273.782 Base-Backbone interact. energy: -0.658 local terms energy: -298.547251 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -71.844 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -941.274767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.274767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.773735 (E_RNA) where: Base-Base interactions energy: -657.154 where: short stacking energy: -247.439 Base-Backbone interact. energy: 0.447 local terms energy: -295.066414 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: 10.499 (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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -878.719492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.719492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.563364 (E_RNA) where: Base-Base interactions energy: -597.393 where: short stacking energy: -238.989 Base-Backbone interact. energy: -1.677 local terms energy: -295.493644 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 15.844 (S_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: 47 Temperature: 0.900000 Total energy: -1314.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.927283 (E_RNA) where: Base-Base interactions energy: -946.707 where: short stacking energy: -389.965 Base-Backbone interact. energy: -0.220 local terms energy: -367.999678 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -115.364 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1274.858034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.858034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.590520 (E_RNA) where: Base-Base interactions energy: -892.279 where: short stacking energy: -369.853 Base-Backbone interact. energy: -1.058 local terms energy: -382.253556 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -61.686 tors. eta vs tors. theta energy: -102.405 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1189.450115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.450115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.210953 (E_RNA) where: Base-Base interactions energy: -835.715 where: short stacking energy: -341.473 Base-Backbone interact. energy: 4.550 local terms energy: -359.045516 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -97.991 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1105.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.618301 (E_RNA) where: Base-Base interactions energy: -761.395 where: short stacking energy: -333.062 Base-Backbone interact. energy: 0.072 local terms energy: -346.294964 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -89.680 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1052.908078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.908078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.294089 (E_RNA) where: Base-Base interactions energy: -738.702 where: short stacking energy: -308.242 Base-Backbone interact. energy: -0.240 local terms energy: -322.351183 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1038.794704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.794704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.520444 (E_RNA) where: Base-Base interactions energy: -731.874 where: short stacking energy: -302.595 Base-Backbone interact. energy: -0.970 local terms energy: -310.677237 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1073.221551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.221551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.924212 (E_RNA) where: Base-Base interactions energy: -744.204 where: short stacking energy: -320.082 Base-Backbone interact. energy: 6.321 local terms energy: -337.041991 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -955.310465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.310465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.725660 (E_RNA) where: Base-Base interactions energy: -663.713 where: short stacking energy: -274.322 Base-Backbone interact. energy: -2.275 local terms energy: -302.738084 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -68.179 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -921.041379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.041379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.979599 (E_RNA) where: Base-Base interactions energy: -623.216 where: short stacking energy: -253.580 Base-Backbone interact. energy: 0.472 local terms energy: -303.234945 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: 4.938 (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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -901.822514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.822514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.310450 (E_RNA) where: Base-Base interactions energy: -609.743 where: short stacking energy: -250.986 Base-Backbone interact. energy: 1.229 local terms energy: -307.796593 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1333.328501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.328501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.990388 (E_RNA) where: Base-Base interactions energy: -942.932 where: short stacking energy: -405.132 Base-Backbone interact. energy: 0.482 local terms energy: -391.540149 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -82.647 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -114.451 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1247.407772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.407772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.182128 (E_RNA) where: Base-Base interactions energy: -876.032 where: short stacking energy: -348.285 Base-Backbone interact. energy: 4.121 local terms energy: -376.270711 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -79.042 flat angles P-C4'-P energy: -53.868 tors. eta vs tors. theta energy: -104.295 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1180.776609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.776609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.140011 (E_RNA) where: Base-Base interactions energy: -837.529 where: short stacking energy: -349.966 Base-Backbone interact. energy: -1.228 local terms energy: -343.383247 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -91.767 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1113.405696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.405696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.190783 (E_RNA) where: Base-Base interactions energy: -766.114 where: short stacking energy: -330.404 Base-Backbone interact. energy: -1.876 local terms energy: -346.200644 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -94.021 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1057.472351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.472351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.043617 (E_RNA) where: Base-Base interactions energy: -732.003 where: short stacking energy: -302.643 Base-Backbone interact. energy: -0.743 local terms energy: -331.297684 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -88.801 Dist. restrs. and SS energy: 6.571 (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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1011.404972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.404972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.442799 (E_RNA) where: Base-Base interactions energy: -703.467 where: short stacking energy: -289.715 Base-Backbone interact. energy: -0.534 local terms energy: -311.442190 where: bonds (distance) C4'-P energy: -68.572 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1045.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.063645 (E_RNA) where: Base-Base interactions energy: -715.464 where: short stacking energy: -312.967 Base-Backbone interact. energy: -0.941 local terms energy: -333.657821 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 4.521 (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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -946.344396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.344396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.902397 (E_RNA) where: Base-Base interactions energy: -655.205 where: short stacking energy: -275.073 Base-Backbone interact. energy: 0.322 local terms energy: -303.018745 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: 11.558 (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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -904.622739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.622739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.962682 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -277.277 Base-Backbone interact. energy: -0.677 local terms energy: -284.681907 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: 13.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -893.851510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.851510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.430368 (E_RNA) where: Base-Base interactions energy: -629.032 where: short stacking energy: -241.977 Base-Backbone interact. energy: 1.396 local terms energy: -273.794023 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 7.579 (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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1303.450494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.450494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.787959 (E_RNA) where: Base-Base interactions energy: -916.238 where: short stacking energy: -376.893 Base-Backbone interact. energy: -0.103 local terms energy: -387.446746 where: bonds (distance) C4'-P energy: -76.650 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -106.445 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1254.425606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.425606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.601052 (E_RNA) where: Base-Base interactions energy: -888.366 where: short stacking energy: -367.191 Base-Backbone interact. energy: 0.603 local terms energy: -367.838060 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -76.438 flat angles C4'-P-C4' energy: -78.486 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -99.839 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1189.246357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.246357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.159110 (E_RNA) where: Base-Base interactions energy: -820.917 where: short stacking energy: -351.917 Base-Backbone interact. energy: -1.103 local terms energy: -369.138939 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -67.249 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -60.348 tors. eta vs tors. theta energy: -102.232 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1119.141582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.141582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.275525 (E_RNA) where: Base-Base interactions energy: -777.915 where: short stacking energy: -327.920 Base-Backbone interact. energy: 1.719 local terms energy: -344.079538 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -51.592 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1111.961373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.060863 (E_RNA) where: Base-Base interactions energy: -780.254 where: short stacking energy: -324.383 Base-Backbone interact. energy: -0.703 local terms energy: -334.104576 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -96.353 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1074.172756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.172756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.222805 (E_RNA) where: Base-Base interactions energy: -759.245 where: short stacking energy: -319.141 Base-Backbone interact. energy: 3.384 local terms energy: -322.361092 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -85.701 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1005.805463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.805463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.445513 (E_RNA) where: Base-Base interactions energy: -697.130 where: short stacking energy: -293.150 Base-Backbone interact. energy: -0.447 local terms energy: -310.869343 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -84.035 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -931.893303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.893303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.428532 (E_RNA) where: Base-Base interactions energy: -660.840 where: short stacking energy: -273.060 Base-Backbone interact. energy: 3.580 local terms energy: -285.168728 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -910.686274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.686274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.400282 (E_RNA) where: Base-Base interactions energy: -638.986 where: short stacking energy: -263.889 Base-Backbone interact. energy: 0.598 local terms energy: -278.012925 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -77.492 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -892.127944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.127944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.677910 (E_RNA) where: Base-Base interactions energy: -639.783 where: short stacking energy: -259.966 Base-Backbone interact. energy: -1.482 local terms energy: -258.413271 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1318.984350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.375669 (E_RNA) where: Base-Base interactions energy: -912.428 where: short stacking energy: -377.484 Base-Backbone interact. energy: -1.201 local terms energy: -405.747025 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -53.558 tors. eta vs tors. theta energy: -122.025 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1249.306247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.306247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.927820 (E_RNA) where: Base-Base interactions energy: -886.425 where: short stacking energy: -347.699 Base-Backbone interact. energy: -0.917 local terms energy: -362.585746 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -94.439 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1129.573930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.573930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.213697 (E_RNA) where: Base-Base interactions energy: -787.147 where: short stacking energy: -337.314 Base-Backbone interact. energy: -0.335 local terms energy: -343.731379 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -94.286 Dist. restrs. and SS energy: 1.640 (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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1181.311595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.311595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.295586 (E_RNA) where: Base-Base interactions energy: -814.992 where: short stacking energy: -339.912 Base-Backbone interact. energy: 0.270 local terms energy: -367.574326 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -103.279 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1092.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.398221 (E_RNA) where: Base-Base interactions energy: -754.623 where: short stacking energy: -316.623 Base-Backbone interact. energy: -0.932 local terms energy: -341.843381 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -91.754 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1083.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.827576 (E_RNA) where: Base-Base interactions energy: -752.431 where: short stacking energy: -311.895 Base-Backbone interact. energy: -1.723 local terms energy: -331.673452 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -89.705 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1001.488997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.488997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.177365 (E_RNA) where: Base-Base interactions energy: -699.999 where: short stacking energy: -281.284 Base-Backbone interact. energy: -0.123 local terms energy: -306.055294 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -930.901506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.901506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.893401 (E_RNA) where: Base-Base interactions energy: -635.235 where: short stacking energy: -273.894 Base-Backbone interact. energy: 0.951 local terms energy: -303.609861 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -68.805 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -910.207115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.207115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.645029 (E_RNA) where: Base-Base interactions energy: -616.110 where: short stacking energy: -265.699 Base-Backbone interact. energy: -1.474 local terms energy: -301.061737 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -82.129 Dist. restrs. and SS energy: 8.438 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -879.916841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.916841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.871771 (E_RNA) where: Base-Base interactions energy: -614.179 where: short stacking energy: -252.583 Base-Backbone interact. energy: -0.849 local terms energy: -269.844011 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1315.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.256067 (E_RNA) where: Base-Base interactions energy: -943.478 where: short stacking energy: -397.905 Base-Backbone interact. energy: -1.081 local terms energy: -371.696814 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1271.385398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.385398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.495291 (E_RNA) where: Base-Base interactions energy: -888.866 where: short stacking energy: -365.243 Base-Backbone interact. energy: -1.158 local terms energy: -382.472003 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -58.302 tors. eta vs tors. theta energy: -101.805 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1135.400130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.400130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.863917 (E_RNA) where: Base-Base interactions energy: -771.019 where: short stacking energy: -336.206 Base-Backbone interact. energy: 1.130 local terms energy: -368.974891 where: bonds (distance) C4'-P energy: -70.832 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -99.704 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1153.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.464643 (E_RNA) where: Base-Base interactions energy: -789.173 where: short stacking energy: -337.791 Base-Backbone interact. energy: -1.273 local terms energy: -365.018164 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -73.066 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1090.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.436537 (E_RNA) where: Base-Base interactions energy: -759.998 where: short stacking energy: -322.542 Base-Backbone interact. energy: -0.429 local terms energy: -336.009546 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -70.216 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -90.086 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1102.234734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.234734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.598258 (E_RNA) where: Base-Base interactions energy: -751.484 where: short stacking energy: -320.155 Base-Backbone interact. energy: 1.901 local terms energy: -356.015541 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -83.217 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -94.047 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -984.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.258659 (E_RNA) where: Base-Base interactions energy: -670.597 where: short stacking energy: -279.496 Base-Backbone interact. energy: -0.445 local terms energy: -319.217018 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -948.567121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.567121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.680002 (E_RNA) where: Base-Base interactions energy: -665.981 where: short stacking energy: -276.845 Base-Backbone interact. energy: 3.276 local terms energy: -294.974858 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -894.014187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.014187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.572100 (E_RNA) where: Base-Base interactions energy: -610.995 where: short stacking energy: -245.425 Base-Backbone interact. energy: -1.500 local terms energy: -292.077257 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -873.776035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.776035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.169300 (E_RNA) where: Base-Base interactions energy: -618.040 where: short stacking energy: -247.971 Base-Backbone interact. energy: 1.919 local terms energy: -267.048171 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1285.667340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.667340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.780373 (E_RNA) where: Base-Base interactions energy: -886.742 where: short stacking energy: -368.149 Base-Backbone interact. energy: -1.396 local terms energy: -399.642393 where: bonds (distance) C4'-P energy: -71.398 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -85.340 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -120.938 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1246.010481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.010481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.341350 (E_RNA) where: Base-Base interactions energy: -890.115 where: short stacking energy: -386.427 Base-Backbone interact. energy: -0.414 local terms energy: -356.812618 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1194.296926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.296926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.098342 (E_RNA) where: Base-Base interactions energy: -836.126 where: short stacking energy: -358.811 Base-Backbone interact. energy: -1.764 local terms energy: -357.208137 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -107.488 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1130.395257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.395257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.822526 (E_RNA) where: Base-Base interactions energy: -788.740 where: short stacking energy: -325.465 Base-Backbone interact. energy: -1.212 local terms energy: -344.870327 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1091.250571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.250571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.061444 (E_RNA) where: Base-Base interactions energy: -764.194 where: short stacking energy: -319.957 Base-Backbone interact. energy: -0.119 local terms energy: -332.748794 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -64.318 flat angles C4'-P-C4' energy: -74.604 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -90.782 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1081.064565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.064565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.337299 (E_RNA) where: Base-Base interactions energy: -751.178 where: short stacking energy: -302.484 Base-Backbone interact. energy: -3.141 local terms energy: -331.017934 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -82.231 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1025.558734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.558734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.084316 (E_RNA) where: Base-Base interactions energy: -726.111 where: short stacking energy: -295.956 Base-Backbone interact. energy: -1.893 local terms energy: -306.080956 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -928.596231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.596231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.276285 (E_RNA) where: Base-Base interactions energy: -658.163 where: short stacking energy: -256.139 Base-Backbone interact. energy: -0.256 local terms energy: -276.857128 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -910.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.955511 (E_RNA) where: Base-Base interactions energy: -627.794 where: short stacking energy: -259.626 Base-Backbone interact. energy: -0.346 local terms energy: -287.816163 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -65.865 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -77.120 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -864.099269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.099269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.497456 (E_RNA) where: Base-Base interactions energy: -599.119 where: short stacking energy: -237.043 Base-Backbone interact. energy: -0.631 local terms energy: -278.747627 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1315.899422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.899422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.577535 (E_RNA) where: Base-Base interactions energy: -929.579 where: short stacking energy: -391.764 Base-Backbone interact. energy: -0.823 local terms energy: -386.175697 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -119.277 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1248.903961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.903961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.354257 (E_RNA) where: Base-Base interactions energy: -888.903 where: short stacking energy: -355.012 Base-Backbone interact. energy: -0.867 local terms energy: -359.584371 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -84.699 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -102.148 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1194.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.509089 (E_RNA) where: Base-Base interactions energy: -830.845 where: short stacking energy: -365.676 Base-Backbone interact. energy: -1.564 local terms energy: -362.099751 where: bonds (distance) C4'-P energy: -62.541 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -103.600 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1101.004486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.004486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.436744 (E_RNA) where: Base-Base interactions energy: -761.612 where: short stacking energy: -320.840 Base-Backbone interact. energy: -0.971 local terms energy: -343.853518 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -79.150 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -89.533 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1088.809921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.828012 (E_RNA) where: Base-Base interactions energy: -750.783 where: short stacking energy: -315.208 Base-Backbone interact. energy: 0.913 local terms energy: -341.957820 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -83.418 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1064.658513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.658513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.975847 (E_RNA) where: Base-Base interactions energy: -746.383 where: short stacking energy: -332.249 Base-Backbone interact. energy: -1.805 local terms energy: -320.787874 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -73.726 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -92.189 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1022.699825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.699825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.592241 (E_RNA) where: Base-Base interactions energy: -719.855 where: short stacking energy: -298.376 Base-Backbone interact. energy: -0.714 local terms energy: -306.023609 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -928.946173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.946173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.770435 (E_RNA) where: Base-Base interactions energy: -649.329 where: short stacking energy: -261.897 Base-Backbone interact. energy: -0.132 local terms energy: -291.309096 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -73.353 Dist. restrs. and SS energy: 11.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -889.652734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.652734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.891257 (E_RNA) where: Base-Base interactions energy: -632.400 where: short stacking energy: -255.577 Base-Backbone interact. energy: -0.686 local terms energy: -267.805199 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 11.239 (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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -850.370420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.370420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.078436 (E_RNA) where: Base-Base interactions energy: -600.345 where: short stacking energy: -238.531 Base-Backbone interact. energy: -0.877 local terms energy: -258.857191 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 9.708 (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: 54 Temperature: 0.900000 Total energy: -1330.758568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.758568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.070901 (E_RNA) where: Base-Base interactions energy: -936.136 where: short stacking energy: -382.417 Base-Backbone interact. energy: -2.148 local terms energy: -392.786911 where: bonds (distance) C4'-P energy: -68.688 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -119.331 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1268.362233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.362233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.713920 (E_RNA) where: Base-Base interactions energy: -893.748 where: short stacking energy: -368.991 Base-Backbone interact. energy: -1.691 local terms energy: -373.275442 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -75.572 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -104.371 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1208.576943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.576943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.226487 (E_RNA) where: Base-Base interactions energy: -835.268 where: short stacking energy: -354.987 Base-Backbone interact. energy: -0.456 local terms energy: -376.502474 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -79.698 flat angles P-C4'-P energy: -60.438 tors. eta vs tors. theta energy: -108.116 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1120.918447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.918447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.036797 (E_RNA) where: Base-Base interactions energy: -789.307 where: short stacking energy: -333.027 Base-Backbone interact. energy: -1.029 local terms energy: -333.701770 where: bonds (distance) C4'-P energy: -64.249 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -92.251 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1074.240255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.240255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.851670 (E_RNA) where: Base-Base interactions energy: -757.704 where: short stacking energy: -323.823 Base-Backbone interact. energy: -0.520 local terms energy: -321.627044 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -68.762 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -84.073 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1042.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.759947 (E_RNA) where: Base-Base interactions energy: -738.506 where: short stacking energy: -307.698 Base-Backbone interact. energy: 0.519 local terms energy: -306.772917 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1031.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.709361 (E_RNA) where: Base-Base interactions energy: -745.806 where: short stacking energy: -308.051 Base-Backbone interact. energy: 0.034 local terms energy: -290.938050 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -937.143898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.143898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.679360 (E_RNA) where: Base-Base interactions energy: -646.946 where: short stacking energy: -283.946 Base-Backbone interact. energy: 0.259 local terms energy: -300.992855 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -921.669327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.669327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.251722 (E_RNA) where: Base-Base interactions energy: -639.362 where: short stacking energy: -271.332 Base-Backbone interact. energy: -0.661 local terms energy: -288.228493 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: 6.582 (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: 54 Temperature: 1.350000 Total energy: -883.574500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.574500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.241633 (E_RNA) where: Base-Base interactions energy: -622.498 where: short stacking energy: -243.082 Base-Backbone interact. energy: 0.169 local terms energy: -266.912450 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -65.822 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1322.836099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.836099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.466564 (E_RNA) where: Base-Base interactions energy: -928.215 where: short stacking energy: -368.142 Base-Backbone interact. energy: -2.129 local terms energy: -393.122636 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -84.859 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -114.638 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1284.745716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.745716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.540883 (E_RNA) where: Base-Base interactions energy: -922.296 where: short stacking energy: -383.321 Base-Backbone interact. energy: -0.809 local terms energy: -362.435875 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -108.881 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1185.597066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.597066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.129571 (E_RNA) where: Base-Base interactions energy: -819.211 where: short stacking energy: -343.188 Base-Backbone interact. energy: -4.315 local terms energy: -364.603472 where: bonds (distance) C4'-P energy: -70.147 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -97.859 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1092.936824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.936824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.161705 (E_RNA) where: Base-Base interactions energy: -769.808 where: short stacking energy: -324.747 Base-Backbone interact. energy: -1.585 local terms energy: -326.769352 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: 5.225 (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: 55 Temperature: 1.100000 Total energy: -1105.288078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.288078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.496021 (E_RNA) where: Base-Base interactions energy: -758.142 where: short stacking energy: -345.406 Base-Backbone interact. energy: -1.611 local terms energy: -349.743544 where: bonds (distance) C4'-P energy: -71.160 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -98.294 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1046.817314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.817314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.852518 (E_RNA) where: Base-Base interactions energy: -724.981 where: short stacking energy: -300.719 Base-Backbone interact. energy: -1.252 local terms energy: -323.619121 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1054.391933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.391933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.107083 (E_RNA) where: Base-Base interactions energy: -743.216 where: short stacking energy: -301.821 Base-Backbone interact. energy: -0.670 local terms energy: -313.220725 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 2.715 (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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -933.593696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.593696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.432369 (E_RNA) where: Base-Base interactions energy: -641.478 where: short stacking energy: -259.483 Base-Backbone interact. energy: -1.374 local terms energy: -301.580538 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -963.279340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.279340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.738052 (E_RNA) where: Base-Base interactions energy: -665.358 where: short stacking energy: -268.759 Base-Backbone interact. energy: 0.856 local terms energy: -309.235522 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -75.431 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -872.707065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.707065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.917349 (E_RNA) where: Base-Base interactions energy: -600.549 where: short stacking energy: -250.902 Base-Backbone interact. energy: -0.980 local terms energy: -279.388534 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 8.210 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1307.991082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.991082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.594942 (E_RNA) where: Base-Base interactions energy: -925.305 where: short stacking energy: -388.626 Base-Backbone interact. energy: -0.667 local terms energy: -382.622821 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -79.477 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -115.207 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1288.909831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.909831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.329428 (E_RNA) where: Base-Base interactions energy: -913.772 where: short stacking energy: -389.984 Base-Backbone interact. energy: -1.199 local terms energy: -374.357767 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -77.666 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -112.156 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1187.509204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.509204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.572438 (E_RNA) where: Base-Base interactions energy: -837.446 where: short stacking energy: -356.736 Base-Backbone interact. energy: -1.233 local terms energy: -349.893769 where: bonds (distance) C4'-P energy: -70.828 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -89.743 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1129.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.663081 (E_RNA) where: Base-Base interactions energy: -789.796 where: short stacking energy: -342.002 Base-Backbone interact. energy: -2.121 local terms energy: -339.746330 where: bonds (distance) C4'-P energy: -64.597 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -97.974 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1075.868386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.868386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.893594 (E_RNA) where: Base-Base interactions energy: -741.042 where: short stacking energy: -315.143 Base-Backbone interact. energy: -1.925 local terms energy: -334.926178 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -88.039 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1051.012987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.012987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.146514 (E_RNA) where: Base-Base interactions energy: -734.746 where: short stacking energy: -305.114 Base-Backbone interact. energy: 0.381 local terms energy: -318.781492 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -83.946 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1050.909987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.909987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.473134 (E_RNA) where: Base-Base interactions energy: -760.146 where: short stacking energy: -312.395 Base-Backbone interact. energy: -0.586 local terms energy: -292.740866 where: bonds (distance) C4'-P energy: -62.873 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -947.683534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.683534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.022682 (E_RNA) where: Base-Base interactions energy: -663.891 where: short stacking energy: -269.099 Base-Backbone interact. energy: -0.472 local terms energy: -289.660005 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -82.032 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -925.146842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.146842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.027828 (E_RNA) where: Base-Base interactions energy: -645.765 where: short stacking energy: -259.830 Base-Backbone interact. energy: -2.157 local terms energy: -289.105795 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -77.057 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -867.643410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.643410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.650170 (E_RNA) where: Base-Base interactions energy: -622.065 where: short stacking energy: -260.791 Base-Backbone interact. energy: 1.968 local terms energy: -258.553752 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1326.724208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.724208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.518276 (E_RNA) where: Base-Base interactions energy: -935.053 where: short stacking energy: -384.002 Base-Backbone interact. energy: -1.099 local terms energy: -391.366059 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -88.069 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -118.727 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1294.558845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.558845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.808634 (E_RNA) where: Base-Base interactions energy: -930.108 where: short stacking energy: -383.185 Base-Backbone interact. energy: -0.430 local terms energy: -364.270804 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -115.272 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1224.479256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.479256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.133439 (E_RNA) where: Base-Base interactions energy: -871.492 where: short stacking energy: -349.186 Base-Backbone interact. energy: 2.743 local terms energy: -356.384312 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -64.645 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -91.236 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1125.109249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.109249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.421164 (E_RNA) where: Base-Base interactions energy: -768.914 where: short stacking energy: -327.767 Base-Backbone interact. energy: -1.935 local terms energy: -357.572771 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -92.969 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1107.272115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.272115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.119587 (E_RNA) where: Base-Base interactions energy: -786.851 where: short stacking energy: -331.868 Base-Backbone interact. energy: 3.024 local terms energy: -326.292846 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -89.677 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1079.269121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.269121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.805171 (E_RNA) where: Base-Base interactions energy: -748.087 where: short stacking energy: -293.988 Base-Backbone interact. energy: -1.965 local terms energy: -331.753523 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -75.687 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1001.582131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.582131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.894572 (E_RNA) where: Base-Base interactions energy: -703.530 where: short stacking energy: -289.867 Base-Backbone interact. energy: -2.919 local terms energy: -299.445464 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -78.987 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -933.401314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.401314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.578974 (E_RNA) where: Base-Base interactions energy: -637.272 where: short stacking energy: -267.246 Base-Backbone interact. energy: -2.751 local terms energy: -305.555776 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -69.907 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: 12.178 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -937.119884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.119884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.156458 (E_RNA) where: Base-Base interactions energy: -649.699 where: short stacking energy: -268.848 Base-Backbone interact. energy: 0.415 local terms energy: -294.871846 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -849.716469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.716469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.537452 (E_RNA) where: Base-Base interactions energy: -608.728 where: short stacking energy: -255.533 Base-Backbone interact. energy: -0.641 local terms energy: -248.168299 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: 7.821 (S_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: 58 Temperature: 0.900000 Total energy: -1342.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.246557 (E_RNA) where: Base-Base interactions energy: -940.939 where: short stacking energy: -392.185 Base-Backbone interact. energy: -0.636 local terms energy: -401.671305 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -58.993 tors. eta vs tors. theta energy: -120.611 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1298.068833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.068833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.604523 (E_RNA) where: Base-Base interactions energy: -914.405 where: short stacking energy: -385.237 Base-Backbone interact. energy: -1.458 local terms energy: -382.741453 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -79.385 flat angles P-C4'-P energy: -53.120 tors. eta vs tors. theta energy: -114.296 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1211.759646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.759646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.541918 (E_RNA) where: Base-Base interactions energy: -858.015 where: short stacking energy: -336.187 Base-Backbone interact. energy: -1.657 local terms energy: -352.870336 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1104.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.744572 (E_RNA) where: Base-Base interactions energy: -765.779 where: short stacking energy: -332.421 Base-Backbone interact. energy: -3.181 local terms energy: -339.784559 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -65.431 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -104.875 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1106.417235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.417235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.472828 (E_RNA) where: Base-Base interactions energy: -769.660 where: short stacking energy: -314.876 Base-Backbone interact. energy: 0.526 local terms energy: -339.338912 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -83.729 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1078.024277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.024277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.617939 (E_RNA) where: Base-Base interactions energy: -769.340 where: short stacking energy: -310.920 Base-Backbone interact. energy: -2.158 local terms energy: -309.120222 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -90.552 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1017.998420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.998420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.734258 (E_RNA) where: Base-Base interactions energy: -715.765 where: short stacking energy: -286.541 Base-Backbone interact. energy: -2.748 local terms energy: -306.221364 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -72.096 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -890.034530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.034530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.191769 (E_RNA) where: Base-Base interactions energy: -625.363 where: short stacking energy: -253.920 Base-Backbone interact. energy: -0.696 local terms energy: -274.133166 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 10.157 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -931.814977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.814977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.563821 (E_RNA) where: Base-Base interactions energy: -638.857 where: short stacking energy: -269.316 Base-Backbone interact. energy: 0.104 local terms energy: -296.810681 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -75.234 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -867.618166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.618166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.884609 (E_RNA) where: Base-Base interactions energy: -635.662 where: short stacking energy: -259.023 Base-Backbone interact. energy: 0.027 local terms energy: -238.249434 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -66.076 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1327.383622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.383622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.086611 (E_RNA) where: Base-Base interactions energy: -939.809 where: short stacking energy: -385.826 Base-Backbone interact. energy: -1.712 local terms energy: -386.565386 where: bonds (distance) C4'-P energy: -70.464 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -72.009 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -117.911 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1317.926012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.926012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.342662 (E_RNA) where: Base-Base interactions energy: -936.096 where: short stacking energy: -388.735 Base-Backbone interact. energy: -1.296 local terms energy: -380.949805 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -111.804 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1194.058272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.058272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.774065 (E_RNA) where: Base-Base interactions energy: -840.168 where: short stacking energy: -346.463 Base-Backbone interact. energy: -1.165 local terms energy: -354.441348 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -98.585 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1108.857280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.857280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.972414 (E_RNA) where: Base-Base interactions energy: -758.864 where: short stacking energy: -305.062 Base-Backbone interact. energy: -0.680 local terms energy: -351.428279 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -88.758 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1067.370879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.370879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.291808 (E_RNA) where: Base-Base interactions energy: -745.449 where: short stacking energy: -315.799 Base-Backbone interact. energy: 0.708 local terms energy: -326.551286 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -93.139 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1081.879264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.879264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.243040 (E_RNA) where: Base-Base interactions energy: -767.879 where: short stacking energy: -324.484 Base-Backbone interact. energy: -2.123 local terms energy: -315.240866 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -84.884 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1001.379721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.379721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.977373 (E_RNA) where: Base-Base interactions energy: -708.201 where: short stacking energy: -287.324 Base-Backbone interact. energy: -1.334 local terms energy: -294.442595 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -78.998 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -912.378194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.378194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.675514 (E_RNA) where: Base-Base interactions energy: -639.184 where: short stacking energy: -262.187 Base-Backbone interact. energy: -1.229 local terms energy: -280.262781 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -59.202 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -926.314380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.314380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.572099 (E_RNA) where: Base-Base interactions energy: -647.483 where: short stacking energy: -276.372 Base-Backbone interact. energy: -0.182 local terms energy: -287.906856 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 9.258 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -896.913677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.913677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.907669 (E_RNA) where: Base-Base interactions energy: -612.271 where: short stacking energy: -247.656 Base-Backbone interact. energy: 0.206 local terms energy: -294.843000 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: 9.994 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1347.310776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.310776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.801286 (E_RNA) where: Base-Base interactions energy: -958.003 where: short stacking energy: -397.871 Base-Backbone interact. energy: -2.156 local terms energy: -387.642151 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -80.586 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -116.032 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1309.340519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.340519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.955968 (E_RNA) where: Base-Base interactions energy: -924.165 where: short stacking energy: -387.180 Base-Backbone interact. energy: -0.630 local terms energy: -385.160487 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -57.768 tors. eta vs tors. theta energy: -118.220 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1207.026199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.026199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.809925 (E_RNA) where: Base-Base interactions energy: -848.168 where: short stacking energy: -349.107 Base-Backbone interact. energy: -0.606 local terms energy: -360.035238 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -100.625 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1107.437774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.437774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.682255 (E_RNA) where: Base-Base interactions energy: -771.785 where: short stacking energy: -329.997 Base-Backbone interact. energy: -0.619 local terms energy: -337.278293 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -93.298 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1096.072151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.072151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.241142 (E_RNA) where: Base-Base interactions energy: -760.183 where: short stacking energy: -311.692 Base-Backbone interact. energy: -1.039 local terms energy: -337.019810 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -69.069 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -95.876 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1027.222353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.222353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.015504 (E_RNA) where: Base-Base interactions energy: -717.431 where: short stacking energy: -298.858 Base-Backbone interact. energy: -0.975 local terms energy: -312.609611 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -82.677 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: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1017.132726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.132726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.664268 (E_RNA) where: Base-Base interactions energy: -732.455 where: short stacking energy: -309.179 Base-Backbone interact. energy: -1.489 local terms energy: -285.720045 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -78.683 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -904.328488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.328488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.242596 (E_RNA) where: Base-Base interactions energy: -614.477 where: short stacking energy: -245.169 Base-Backbone interact. energy: -0.681 local terms energy: -296.084715 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -68.225 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -903.374083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.374083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.152166 (E_RNA) where: Base-Base interactions energy: -634.208 where: short stacking energy: -244.910 Base-Backbone interact. energy: -0.826 local terms energy: -278.117931 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 9.778 (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: 60 Temperature: 1.350000 Total energy: -884.375039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.375039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.459958 (E_RNA) where: Base-Base interactions energy: -619.987 where: short stacking energy: -246.406 Base-Backbone interact. energy: 1.903 local terms energy: -273.376282 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1334.648349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.648349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.074980 (E_RNA) where: Base-Base interactions energy: -944.827 where: short stacking energy: -393.547 Base-Backbone interact. energy: -0.566 local terms energy: -389.681371 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -59.494 tors. eta vs tors. theta energy: -118.578 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1291.622904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.895331 (E_RNA) where: Base-Base interactions energy: -901.473 where: short stacking energy: -377.229 Base-Backbone interact. energy: -0.390 local terms energy: -390.032726 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -71.892 flat angles C4'-P-C4' energy: -81.351 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -114.989 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1192.368142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.368142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.941194 (E_RNA) where: Base-Base interactions energy: -824.643 where: short stacking energy: -340.458 Base-Backbone interact. energy: -0.310 local terms energy: -367.988414 where: bonds (distance) C4'-P energy: -72.372 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -96.492 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: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1167.278442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.278442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.696661 (E_RNA) where: Base-Base interactions energy: -803.362 where: short stacking energy: -347.509 Base-Backbone interact. energy: -0.529 local terms energy: -364.805538 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -68.114 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -100.396 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1097.489842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.580875 (E_RNA) where: Base-Base interactions energy: -786.640 where: short stacking energy: -328.130 Base-Backbone interact. energy: -1.254 local terms energy: -312.686251 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -91.722 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1055.483922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.483922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.809894 (E_RNA) where: Base-Base interactions energy: -736.477 where: short stacking energy: -310.945 Base-Backbone interact. energy: 1.875 local terms energy: -322.208129 where: bonds (distance) C4'-P energy: -63.553 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -92.021 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1015.920166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.920166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.636722 (E_RNA) where: Base-Base interactions energy: -703.194 where: short stacking energy: -288.005 Base-Backbone interact. energy: -0.677 local terms energy: -317.765854 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -84.953 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -937.822712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.822712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.904357 (E_RNA) where: Base-Base interactions energy: -647.927 where: short stacking energy: -277.954 Base-Backbone interact. energy: -1.433 local terms energy: -295.543878 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -75.215 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -884.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.913352 (E_RNA) where: Base-Base interactions energy: -621.871 where: short stacking energy: -261.812 Base-Backbone interact. energy: -0.946 local terms energy: -269.096938 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: 7.073 (S_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: 61 Temperature: 1.350000 Total energy: -851.972561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.972561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.079186 (E_RNA) where: Base-Base interactions energy: -608.877 where: short stacking energy: -244.729 Base-Backbone interact. energy: -1.038 local terms energy: -248.164051 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 6.107 (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: 62 Temperature: 0.900000 Total energy: -1326.408059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.408059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.784079 (E_RNA) where: Base-Base interactions energy: -941.257 where: short stacking energy: -390.229 Base-Backbone interact. energy: -1.451 local terms energy: -384.076409 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -84.116 flat angles P-C4'-P energy: -54.095 tors. eta vs tors. theta energy: -121.601 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1286.741795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.741795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.036376 (E_RNA) where: Base-Base interactions energy: -905.355 where: short stacking energy: -373.794 Base-Backbone interact. energy: -1.329 local terms energy: -381.352529 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -83.456 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -112.379 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1178.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.186878 (E_RNA) where: Base-Base interactions energy: -818.623 where: short stacking energy: -336.025 Base-Backbone interact. energy: -1.676 local terms energy: -358.887472 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -71.533 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -97.253 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1158.784670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.784670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.360801 (E_RNA) where: Base-Base interactions energy: -806.151 where: short stacking energy: -335.852 Base-Backbone interact. energy: -1.485 local terms energy: -351.724535 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -74.402 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -94.792 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1099.029358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.029358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.772095 (E_RNA) where: Base-Base interactions energy: -763.623 where: short stacking energy: -339.370 Base-Backbone interact. energy: -1.209 local terms energy: -334.939552 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1026.802234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.802234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.997573 (E_RNA) where: Base-Base interactions energy: -724.826 where: short stacking energy: -300.345 Base-Backbone interact. energy: 2.219 local terms energy: -307.390444 where: bonds (distance) C4'-P energy: -61.583 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1002.535322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.535322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.174292 (E_RNA) where: Base-Base interactions energy: -704.325 where: short stacking energy: -284.990 Base-Backbone interact. energy: 0.563 local terms energy: -303.411780 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -931.943605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.943605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.938510 (E_RNA) where: Base-Base interactions energy: -640.454 where: short stacking energy: -272.138 Base-Backbone interact. energy: 1.695 local terms energy: -299.178936 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -896.260062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.260062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.289250 (E_RNA) where: Base-Base interactions energy: -599.044 where: short stacking energy: -233.173 Base-Backbone interact. energy: -0.620 local terms energy: -305.624810 where: bonds (distance) C4'-P energy: -72.354 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -894.612374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.612374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.319572 (E_RNA) where: Base-Base interactions energy: -630.055 where: short stacking energy: -246.637 Base-Backbone interact. energy: -2.031 local terms energy: -268.233667 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -60.829 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1342.297338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.297338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.853912 (E_RNA) where: Base-Base interactions energy: -945.742 where: short stacking energy: -389.667 Base-Backbone interact. energy: -1.824 local terms energy: -395.287431 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -60.739 tors. eta vs tors. theta energy: -121.595 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1288.854694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.854694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.664779 (E_RNA) where: Base-Base interactions energy: -916.758 where: short stacking energy: -382.804 Base-Backbone interact. energy: -1.228 local terms energy: -371.678608 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -67.954 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -115.237 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1178.524005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.524005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.285263 (E_RNA) where: Base-Base interactions energy: -829.737 where: short stacking energy: -338.481 Base-Backbone interact. energy: -0.734 local terms energy: -350.814693 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -94.154 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1143.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.574823 (E_RNA) where: Base-Base interactions energy: -803.375 where: short stacking energy: -345.932 Base-Backbone interact. energy: -2.068 local terms energy: -340.131148 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -63.956 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -100.480 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1119.489854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.489854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.902755 (E_RNA) where: Base-Base interactions energy: -765.349 where: short stacking energy: -322.877 Base-Backbone interact. energy: -1.700 local terms energy: -353.853571 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -79.629 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -97.236 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1086.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.104731 (E_RNA) where: Base-Base interactions energy: -767.342 where: short stacking energy: -336.994 Base-Backbone interact. energy: -1.993 local terms energy: -320.769502 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -86.360 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -981.077033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.077033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.850042 (E_RNA) where: Base-Base interactions energy: -683.320 where: short stacking energy: -275.128 Base-Backbone interact. energy: 3.251 local terms energy: -305.781750 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -77.250 Dist. restrs. and SS energy: 4.773 (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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -924.355771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.355771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.298322 (E_RNA) where: Base-Base interactions energy: -646.830 where: short stacking energy: -262.809 Base-Backbone interact. energy: -0.454 local terms energy: -281.014175 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 3.943 (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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -919.744492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.744492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.124808 (E_RNA) where: Base-Base interactions energy: -639.465 where: short stacking energy: -273.344 Base-Backbone interact. energy: 0.005 local terms energy: -285.664366 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -869.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.262769 (E_RNA) where: Base-Base interactions energy: -618.974 where: short stacking energy: -262.178 Base-Backbone interact. energy: -1.183 local terms energy: -255.105485 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1328.508359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.508359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.962765 (E_RNA) where: Base-Base interactions energy: -942.744 where: short stacking energy: -397.975 Base-Backbone interact. energy: -1.054 local terms energy: -385.165249 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -83.406 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -116.895 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1286.754527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.754527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.287788 (E_RNA) where: Base-Base interactions energy: -895.150 where: short stacking energy: -368.278 Base-Backbone interact. energy: -0.779 local terms energy: -391.358526 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -119.428 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1188.133210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.133210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.395533 (E_RNA) where: Base-Base interactions energy: -834.872 where: short stacking energy: -356.067 Base-Backbone interact. energy: -1.313 local terms energy: -354.210077 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: 2.262 (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: 64 Temperature: 1.050000 Total energy: -1175.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.289089 (E_RNA) where: Base-Base interactions energy: -826.591 where: short stacking energy: -351.016 Base-Backbone interact. energy: -0.621 local terms energy: -349.077450 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -100.342 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1104.925800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.925800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.781293 (E_RNA) where: Base-Base interactions energy: -776.644 where: short stacking energy: -338.078 Base-Backbone interact. energy: -0.919 local terms energy: -329.218624 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -90.340 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1070.493964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.493964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.713766 (E_RNA) where: Base-Base interactions energy: -753.557 where: short stacking energy: -297.760 Base-Backbone interact. energy: -2.011 local terms energy: -324.145470 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -74.498 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -85.281 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -988.712671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.712671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.272871 (E_RNA) where: Base-Base interactions energy: -688.710 where: short stacking energy: -286.016 Base-Backbone interact. energy: -1.398 local terms energy: -302.164769 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -79.098 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -919.107128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.107128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.025236 (E_RNA) where: Base-Base interactions energy: -661.466 where: short stacking energy: -270.018 Base-Backbone interact. energy: -0.473 local terms energy: -262.086771 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -75.387 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -911.911967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.911967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.091133 (E_RNA) where: Base-Base interactions energy: -636.450 where: short stacking energy: -261.992 Base-Backbone interact. energy: -1.435 local terms energy: -277.206025 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -72.886 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -848.746064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.746064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.447173 (E_RNA) where: Base-Base interactions energy: -596.460 where: short stacking energy: -249.986 Base-Backbone interact. energy: -2.910 local terms energy: -259.077090 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -75.188 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1352.284345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.284345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.740728 (E_RNA) where: Base-Base interactions energy: -960.284 where: short stacking energy: -404.286 Base-Backbone interact. energy: -1.253 local terms energy: -391.203382 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -120.062 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1292.199208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.199208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.434878 (E_RNA) where: Base-Base interactions energy: -902.401 where: short stacking energy: -369.535 Base-Backbone interact. energy: -0.889 local terms energy: -389.144658 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -75.514 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -63.256 tors. eta vs tors. theta energy: -110.368 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1181.625459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.625459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.579240 (E_RNA) where: Base-Base interactions energy: -819.854 where: short stacking energy: -330.297 Base-Backbone interact. energy: -2.711 local terms energy: -361.014405 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -67.042 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -93.272 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1170.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.426758 (E_RNA) where: Base-Base interactions energy: -815.856 where: short stacking energy: -333.930 Base-Backbone interact. energy: -2.024 local terms energy: -353.546590 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -57.709 tors. eta vs tors. theta energy: -99.448 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1144.987540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.987540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.801995 (E_RNA) where: Base-Base interactions energy: -824.274 where: short stacking energy: -340.275 Base-Backbone interact. energy: 0.572 local terms energy: -323.099921 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -91.519 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1086.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.207012 (E_RNA) where: Base-Base interactions energy: -749.122 where: short stacking energy: -316.927 Base-Backbone interact. energy: -0.999 local terms energy: -342.085572 where: bonds (distance) C4'-P energy: -65.002 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -86.817 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1001.080663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.080663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.119234 (E_RNA) where: Base-Base interactions energy: -695.763 where: short stacking energy: -304.678 Base-Backbone interact. energy: -0.343 local terms energy: -310.013530 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -76.998 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -940.014217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.014217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.169967 (E_RNA) where: Base-Base interactions energy: -644.742 where: short stacking energy: -273.954 Base-Backbone interact. energy: 1.002 local terms energy: -303.430719 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -920.176120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.176120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.662454 (E_RNA) where: Base-Base interactions energy: -638.872 where: short stacking energy: -268.874 Base-Backbone interact. energy: -1.228 local terms energy: -287.562420 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -887.273310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.273310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.140006 (E_RNA) where: Base-Base interactions energy: -616.077 where: short stacking energy: -247.911 Base-Backbone interact. energy: -1.522 local terms energy: -278.541401 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1330.502132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.502132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.745742 (E_RNA) where: Base-Base interactions energy: -949.296 where: short stacking energy: -406.255 Base-Backbone interact. energy: -2.522 local terms energy: -378.927055 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -74.065 flat angles P-C4'-P energy: -60.763 tors. eta vs tors. theta energy: -119.129 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1303.554822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.554822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.863506 (E_RNA) where: Base-Base interactions energy: -922.098 where: short stacking energy: -378.282 Base-Backbone interact. energy: 0.846 local terms energy: -382.611356 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -72.439 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -113.236 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1171.414978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.414978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.567426 (E_RNA) where: Base-Base interactions energy: -830.159 where: short stacking energy: -349.841 Base-Backbone interact. energy: -1.855 local terms energy: -341.553292 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -96.691 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1173.071137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.071137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.550370 (E_RNA) where: Base-Base interactions energy: -838.849 where: short stacking energy: -352.567 Base-Backbone interact. energy: -0.486 local terms energy: -336.215643 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -96.459 Dist. restrs. and SS energy: 2.479 (S_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: 66 Temperature: 1.100000 Total energy: -1118.505504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.505504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.465588 (E_RNA) where: Base-Base interactions energy: -795.824 where: short stacking energy: -327.701 Base-Backbone interact. energy: 2.682 local terms energy: -328.323677 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1070.418582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.418582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.823118 (E_RNA) where: Base-Base interactions energy: -747.637 where: short stacking energy: -328.267 Base-Backbone interact. energy: -0.495 local terms energy: -325.690832 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -94.315 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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -991.743471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.743471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.241628 (E_RNA) where: Base-Base interactions energy: -675.559 where: short stacking energy: -274.969 Base-Backbone interact. energy: -0.583 local terms energy: -323.099775 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -956.332294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.332294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.073821 (E_RNA) where: Base-Base interactions energy: -690.045 where: short stacking energy: -274.858 Base-Backbone interact. energy: -1.008 local terms energy: -268.020836 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -66.883 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -892.960040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.960040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.057337 (E_RNA) where: Base-Base interactions energy: -616.076 where: short stacking energy: -246.446 Base-Backbone interact. energy: -1.168 local terms energy: -285.813382 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -58.401 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -881.505360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.505360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.772524 (E_RNA) where: Base-Base interactions energy: -613.787 where: short stacking energy: -271.800 Base-Backbone interact. energy: -0.420 local terms energy: -285.565473 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 18.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1327.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.856939 (E_RNA) where: Base-Base interactions energy: -932.556 where: short stacking energy: -390.271 Base-Backbone interact. energy: -0.741 local terms energy: -394.559122 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -76.275 flat angles C4'-P-C4' energy: -85.991 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -120.676 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1292.982037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.982037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.036329 (E_RNA) where: Base-Base interactions energy: -914.668 where: short stacking energy: -384.217 Base-Backbone interact. energy: -0.441 local terms energy: -378.927191 where: bonds (distance) C4'-P energy: -76.090 bonds (distance) P-C4' energy: -67.553 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -112.341 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1176.823246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.823246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.959952 (E_RNA) where: Base-Base interactions energy: -829.408 where: short stacking energy: -331.584 Base-Backbone interact. energy: -4.078 local terms energy: -346.474355 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: 3.137 (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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1166.073351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.073351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.454076 (E_RNA) where: Base-Base interactions energy: -821.447 where: short stacking energy: -336.644 Base-Backbone interact. energy: -0.546 local terms energy: -345.461119 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -81.938 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -96.525 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1095.905701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.905701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.136990 (E_RNA) where: Base-Base interactions energy: -767.396 where: short stacking energy: -321.099 Base-Backbone interact. energy: -1.134 local terms energy: -329.607239 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -84.401 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1061.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.707293 (E_RNA) where: Base-Base interactions energy: -732.258 where: short stacking energy: -296.761 Base-Backbone interact. energy: -0.678 local terms energy: -331.771282 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -83.819 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1019.184060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.184060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.383709 (E_RNA) where: Base-Base interactions energy: -709.339 where: short stacking energy: -301.697 Base-Backbone interact. energy: -0.158 local terms energy: -314.886685 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -83.622 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -925.645305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.645305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.941751 (E_RNA) where: Base-Base interactions energy: -655.211 where: short stacking energy: -272.583 Base-Backbone interact. energy: 1.982 local terms energy: -280.712589 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -948.855374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.855374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.557863 (E_RNA) where: Base-Base interactions energy: -654.577 where: short stacking energy: -272.653 Base-Backbone interact. energy: -1.700 local terms energy: -297.280423 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -873.966716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.966716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.744645 (E_RNA) where: Base-Base interactions energy: -582.605 where: short stacking energy: -251.815 Base-Backbone interact. energy: -0.383 local terms energy: -300.756878 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -82.671 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1323.535235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.535235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.046528 (E_RNA) where: Base-Base interactions energy: -937.313 where: short stacking energy: -380.975 Base-Backbone interact. energy: -1.083 local terms energy: -385.650488 where: bonds (distance) C4'-P energy: -74.421 bonds (distance) P-C4' energy: -69.594 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -109.388 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1306.519233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.519233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.012164 (E_RNA) where: Base-Base interactions energy: -912.474 where: short stacking energy: -379.681 Base-Backbone interact. energy: -0.512 local terms energy: -394.027066 where: bonds (distance) C4'-P energy: -71.107 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -120.167 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1174.378104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.378104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.728715 (E_RNA) where: Base-Base interactions energy: -818.131 where: short stacking energy: -346.134 Base-Backbone interact. energy: -1.958 local terms energy: -357.639392 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -70.367 flat angles P-C4'-P energy: -51.172 tors. eta vs tors. theta energy: -97.628 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1154.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.617014 (E_RNA) where: Base-Base interactions energy: -810.161 where: short stacking energy: -341.973 Base-Backbone interact. energy: -0.380 local terms energy: -345.075571 where: bonds (distance) C4'-P energy: -63.295 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -93.979 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1114.585558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.585558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.383581 (E_RNA) where: Base-Base interactions energy: -786.651 where: short stacking energy: -317.135 Base-Backbone interact. energy: -0.907 local terms energy: -328.826293 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -89.194 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1071.505197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.505197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.769190 (E_RNA) where: Base-Base interactions energy: -737.201 where: short stacking energy: -311.609 Base-Backbone interact. energy: -2.077 local terms energy: -339.491417 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -96.631 Dist. restrs. and SS energy: 7.264 (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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1024.685216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.685216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.788815 (E_RNA) where: Base-Base interactions energy: -725.863 where: short stacking energy: -312.558 Base-Backbone interact. energy: -0.847 local terms energy: -303.078629 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -922.267880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.267880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.174642 (E_RNA) where: Base-Base interactions energy: -654.528 where: short stacking energy: -272.070 Base-Backbone interact. energy: 0.291 local terms energy: -272.937910 where: bonds (distance) C4'-P energy: -65.416 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 4.907 (S_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: 68 Temperature: 1.300000 Total energy: -941.629143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.629143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.583914 (E_RNA) where: Base-Base interactions energy: -650.677 where: short stacking energy: -280.277 Base-Backbone interact. energy: -1.358 local terms energy: -294.549113 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -816.898270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.898270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.700143 (E_RNA) where: Base-Base interactions energy: -560.702 where: short stacking energy: -243.990 Base-Backbone interact. energy: -3.597 local terms energy: -275.401201 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 22.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1344.790378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.790378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.579227 (E_RNA) where: Base-Base interactions energy: -957.406 where: short stacking energy: -382.732 Base-Backbone interact. energy: -0.887 local terms energy: -387.286517 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -115.701 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1293.950987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.950987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.520499 (E_RNA) where: Base-Base interactions energy: -914.121 where: short stacking energy: -384.736 Base-Backbone interact. energy: -1.104 local terms energy: -379.295953 where: bonds (distance) C4'-P energy: -67.329 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -113.039 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1180.742364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.742364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.462174 (E_RNA) where: Base-Base interactions energy: -830.528 where: short stacking energy: -340.022 Base-Backbone interact. energy: -1.249 local terms energy: -350.685540 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -90.064 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1132.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.575857 (E_RNA) where: Base-Base interactions energy: -809.277 where: short stacking energy: -348.101 Base-Backbone interact. energy: -2.378 local terms energy: -321.921027 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -98.180 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1119.929428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.929428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.062103 (E_RNA) where: Base-Base interactions energy: -785.829 where: short stacking energy: -333.724 Base-Backbone interact. energy: -0.619 local terms energy: -334.614070 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -90.014 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1075.874809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.874809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.061319 (E_RNA) where: Base-Base interactions energy: -740.651 where: short stacking energy: -311.438 Base-Backbone interact. energy: -1.805 local terms energy: -336.604982 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -93.738 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -997.795982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.795982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.337677 (E_RNA) where: Base-Base interactions energy: -700.340 where: short stacking energy: -300.218 Base-Backbone interact. energy: -2.259 local terms energy: -301.739193 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -945.207557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.207557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.679648 (E_RNA) where: Base-Base interactions energy: -649.655 where: short stacking energy: -251.928 Base-Backbone interact. energy: 1.006 local terms energy: -302.031380 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -71.322 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -943.422176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.422176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.935962 (E_RNA) where: Base-Base interactions energy: -649.816 where: short stacking energy: -276.285 Base-Backbone interact. energy: -1.770 local terms energy: -297.349713 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -52.346 tors. eta vs tors. theta energy: -66.118 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -864.517510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.517510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.016386 (E_RNA) where: Base-Base interactions energy: -608.588 where: short stacking energy: -245.916 Base-Backbone interact. energy: 1.638 local terms energy: -270.066548 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 12.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1324.712530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.712530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.195268 (E_RNA) where: Base-Base interactions energy: -920.979 where: short stacking energy: -385.675 Base-Backbone interact. energy: -1.468 local terms energy: -402.748423 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -115.598 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1290.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.611308 (E_RNA) where: Base-Base interactions energy: -937.137 where: short stacking energy: -394.141 Base-Backbone interact. energy: -0.248 local terms energy: -355.226023 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -72.388 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -116.165 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1147.748886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.748886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.189061 (E_RNA) where: Base-Base interactions energy: -800.289 where: short stacking energy: -336.485 Base-Backbone interact. energy: -0.762 local terms energy: -352.138365 where: bonds (distance) C4'-P energy: -67.624 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -93.581 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1142.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.400886 (E_RNA) where: Base-Base interactions energy: -806.839 where: short stacking energy: -336.456 Base-Backbone interact. energy: -0.611 local terms energy: -337.951190 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1135.139033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.139033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.722358 (E_RNA) where: Base-Base interactions energy: -786.587 where: short stacking energy: -331.271 Base-Backbone interact. energy: 0.440 local terms energy: -350.575576 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -79.997 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -94.272 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1059.616078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.616078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.875099 (E_RNA) where: Base-Base interactions energy: -738.951 where: short stacking energy: -306.784 Base-Backbone interact. energy: -1.397 local terms energy: -323.527349 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -96.124 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1042.383546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.056067 (E_RNA) where: Base-Base interactions energy: -727.391 where: short stacking energy: -296.018 Base-Backbone interact. energy: -1.150 local terms energy: -318.514894 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -72.614 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -91.998 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -929.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.467162 (E_RNA) where: Base-Base interactions energy: -648.874 where: short stacking energy: -295.382 Base-Backbone interact. energy: -0.695 local terms energy: -288.897474 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -897.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.276840 (E_RNA) where: Base-Base interactions energy: -638.335 where: short stacking energy: -269.156 Base-Backbone interact. energy: 5.670 local terms energy: -270.611948 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -884.978333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.978333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.224066 (E_RNA) where: Base-Base interactions energy: -618.016 where: short stacking energy: -259.994 Base-Backbone interact. energy: 0.241 local terms energy: -278.449090 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1329.925241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.925241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.691121 (E_RNA) where: Base-Base interactions energy: -941.296 where: short stacking energy: -382.789 Base-Backbone interact. energy: 0.411 local terms energy: -389.805311 where: bonds (distance) C4'-P energy: -76.768 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -110.667 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1288.666502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.666502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.582894 (E_RNA) where: Base-Base interactions energy: -905.967 where: short stacking energy: -380.717 Base-Backbone interact. energy: -2.307 local terms energy: -382.308114 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -112.388 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1162.283341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.283341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.111838 (E_RNA) where: Base-Base interactions energy: -810.949 where: short stacking energy: -336.473 Base-Backbone interact. energy: -2.280 local terms energy: -352.883249 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -99.217 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1164.107162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.232395 (E_RNA) where: Base-Base interactions energy: -820.979 where: short stacking energy: -343.102 Base-Backbone interact. energy: -0.690 local terms energy: -345.563256 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -93.994 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1111.185097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.185097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.691651 (E_RNA) where: Base-Base interactions energy: -785.209 where: short stacking energy: -324.976 Base-Backbone interact. energy: 3.493 local terms energy: -329.976124 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -92.563 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1089.749627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.749627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.202137 (E_RNA) where: Base-Base interactions energy: -777.666 where: short stacking energy: -324.710 Base-Backbone interact. energy: 1.310 local terms energy: -315.845888 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -96.173 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1004.910973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.910973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.433784 (E_RNA) where: Base-Base interactions energy: -712.780 where: short stacking energy: -285.830 Base-Backbone interact. energy: -1.708 local terms energy: -293.946332 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -86.510 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -923.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.245376 (E_RNA) where: Base-Base interactions energy: -646.433 where: short stacking energy: -274.366 Base-Backbone interact. energy: 0.920 local terms energy: -282.732207 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 4.596 (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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -891.804873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.804873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.741828 (E_RNA) where: Base-Base interactions energy: -629.086 where: short stacking energy: -259.167 Base-Backbone interact. energy: -1.522 local terms energy: -271.133518 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 9.937 (S_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: 71 Temperature: 1.350000 Total energy: -924.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.867377 (E_RNA) where: Base-Base interactions energy: -655.353 where: short stacking energy: -262.007 Base-Backbone interact. energy: -1.673 local terms energy: -273.840781 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -65.359 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1318.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.106873 (E_RNA) where: Base-Base interactions energy: -930.046 where: short stacking energy: -386.380 Base-Backbone interact. energy: -0.592 local terms energy: -389.469650 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -66.516 tors. eta vs tors. theta energy: -108.926 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1286.809382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.809382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.352921 (E_RNA) where: Base-Base interactions energy: -915.521 where: short stacking energy: -378.494 Base-Backbone interact. energy: 1.583 local terms energy: -375.415154 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -65.435 flat angles C4'-P-C4' energy: -81.122 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -111.529 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1181.395990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.395990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.198163 (E_RNA) where: Base-Base interactions energy: -831.477 where: short stacking energy: -338.430 Base-Backbone interact. energy: -0.361 local terms energy: -353.359896 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -79.024 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -92.710 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1143.820408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.820408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.666767 (E_RNA) where: Base-Base interactions energy: -802.457 where: short stacking energy: -337.491 Base-Backbone interact. energy: 4.132 local terms energy: -346.341888 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -95.984 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1121.819289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.819289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.984484 (E_RNA) where: Base-Base interactions energy: -781.514 where: short stacking energy: -336.356 Base-Backbone interact. energy: -0.266 local terms energy: -342.204943 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -52.379 tors. eta vs tors. theta energy: -93.405 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1056.777872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.777872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.276218 (E_RNA) where: Base-Base interactions energy: -740.986 where: short stacking energy: -321.756 Base-Backbone interact. energy: -0.224 local terms energy: -317.066597 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -88.473 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1002.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.522596 (E_RNA) where: Base-Base interactions energy: -684.795 where: short stacking energy: -277.529 Base-Backbone interact. energy: -1.047 local terms energy: -318.680663 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -962.013262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.013262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.101309 (E_RNA) where: Base-Base interactions energy: -643.447 where: short stacking energy: -271.560 Base-Backbone interact. energy: -2.118 local terms energy: -322.536778 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -908.692838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.692838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.968925 (E_RNA) where: Base-Base interactions energy: -622.731 where: short stacking energy: -234.937 Base-Backbone interact. energy: 0.144 local terms energy: -291.381351 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 5.276 (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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -860.030759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.030759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.256687 (E_RNA) where: Base-Base interactions energy: -608.429 where: short stacking energy: -242.382 Base-Backbone interact. energy: 0.287 local terms energy: -262.114435 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1326.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.114967 (E_RNA) where: Base-Base interactions energy: -937.981 where: short stacking energy: -398.962 Base-Backbone interact. energy: -1.788 local terms energy: -387.346321 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -61.963 tors. eta vs tors. theta energy: -115.264 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1294.830252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.830252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.765121 (E_RNA) where: Base-Base interactions energy: -903.767 where: short stacking energy: -373.279 Base-Backbone interact. energy: -0.335 local terms energy: -391.662426 where: bonds (distance) C4'-P energy: -71.686 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -61.185 tors. eta vs tors. theta energy: -113.731 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1195.634539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.634539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.768442 (E_RNA) where: Base-Base interactions energy: -841.762 where: short stacking energy: -341.233 Base-Backbone interact. energy: -3.008 local terms energy: -352.998055 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -96.650 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1143.200976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.200976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.383161 (E_RNA) where: Base-Base interactions energy: -809.873 where: short stacking energy: -338.379 Base-Backbone interact. energy: -1.169 local terms energy: -333.341394 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -97.302 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1159.731276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.731276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.371616 (E_RNA) where: Base-Base interactions energy: -814.266 where: short stacking energy: -327.502 Base-Backbone interact. energy: -1.787 local terms energy: -345.318368 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -104.138 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1055.559779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.559779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.125187 (E_RNA) where: Base-Base interactions energy: -750.043 where: short stacking energy: -301.470 Base-Backbone interact. energy: -1.160 local terms energy: -305.921390 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -997.951584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.951584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.955891 (E_RNA) where: Base-Base interactions energy: -703.251 where: short stacking energy: -308.656 Base-Backbone interact. energy: -1.549 local terms energy: -299.155824 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -78.465 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -937.830304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.830304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.480689 (E_RNA) where: Base-Base interactions energy: -655.461 where: short stacking energy: -247.096 Base-Backbone interact. energy: 2.625 local terms energy: -290.644906 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 5.650 (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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -892.643055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.643055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.848245 (E_RNA) where: Base-Base interactions energy: -631.414 where: short stacking energy: -244.582 Base-Backbone interact. energy: -1.030 local terms energy: -267.404812 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -883.580290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.580290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.226172 (E_RNA) where: Base-Base interactions energy: -607.204 where: short stacking energy: -236.036 Base-Backbone interact. energy: -0.387 local terms energy: -284.635125 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 8.646 (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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1318.416505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.416505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.714068 (E_RNA) where: Base-Base interactions energy: -919.201 where: short stacking energy: -385.526 Base-Backbone interact. energy: -0.774 local terms energy: -398.739143 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -84.277 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -114.843 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1310.090133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.090133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.478107 (E_RNA) where: Base-Base interactions energy: -928.489 where: short stacking energy: -394.549 Base-Backbone interact. energy: -1.233 local terms energy: -380.756089 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -54.136 tors. eta vs tors. theta energy: -112.630 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1174.762073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.762073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.920323 (E_RNA) where: Base-Base interactions energy: -821.860 where: short stacking energy: -341.970 Base-Backbone interact. energy: 2.087 local terms energy: -356.146744 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -100.247 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1155.330859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.330859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.423102 (E_RNA) where: Base-Base interactions energy: -808.405 where: short stacking energy: -335.795 Base-Backbone interact. energy: -1.393 local terms energy: -347.624818 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -99.631 Dist. restrs. and SS energy: 2.092 (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: 74 Temperature: 1.100000 Total energy: -1100.434062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.434062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.217241 (E_RNA) where: Base-Base interactions energy: -765.166 where: short stacking energy: -308.979 Base-Backbone interact. energy: 0.628 local terms energy: -336.678625 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1073.792490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.792490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.394328 (E_RNA) where: Base-Base interactions energy: -771.639 where: short stacking energy: -320.453 Base-Backbone interact. energy: -0.745 local terms energy: -308.011046 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -92.238 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1003.537036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.537036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.199835 (E_RNA) where: Base-Base interactions energy: -697.532 where: short stacking energy: -294.812 Base-Backbone interact. energy: -0.423 local terms energy: -312.244907 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: 6.663 (S_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: 74 Temperature: 1.250000 Total energy: -915.470478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.470478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.343778 (E_RNA) where: Base-Base interactions energy: -638.029 where: short stacking energy: -278.852 Base-Backbone interact. energy: 2.522 local terms energy: -291.837185 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -916.412670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.412670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.902640 (E_RNA) where: Base-Base interactions energy: -636.441 where: short stacking energy: -254.803 Base-Backbone interact. energy: -2.062 local terms energy: -286.398996 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -834.621278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.621278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.628944 (E_RNA) where: Base-Base interactions energy: -567.514 where: short stacking energy: -238.307 Base-Backbone interact. energy: 3.333 local terms energy: -279.448089 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1320.833315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.833315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.071290 (E_RNA) where: Base-Base interactions energy: -932.814 where: short stacking energy: -395.291 Base-Backbone interact. energy: -1.271 local terms energy: -386.986107 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -118.079 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1317.040348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.040348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.787764 (E_RNA) where: Base-Base interactions energy: -933.337 where: short stacking energy: -393.033 Base-Backbone interact. energy: -1.080 local terms energy: -383.371046 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -77.824 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -114.045 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1141.719760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.719760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.908434 (E_RNA) where: Base-Base interactions energy: -813.903 where: short stacking energy: -344.508 Base-Backbone interact. energy: -1.839 local terms energy: -327.166701 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -95.736 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1166.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.929668 (E_RNA) where: Base-Base interactions energy: -820.093 where: short stacking energy: -336.638 Base-Backbone interact. energy: -1.231 local terms energy: -345.605624 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -103.957 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1113.883448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.883448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.176308 (E_RNA) where: Base-Base interactions energy: -787.017 where: short stacking energy: -328.723 Base-Backbone interact. energy: -0.198 local terms energy: -329.961207 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -73.694 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -86.864 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1102.104286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.104286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.336981 (E_RNA) where: Base-Base interactions energy: -751.040 where: short stacking energy: -319.912 Base-Backbone interact. energy: -0.785 local terms energy: -353.511842 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -60.426 tors. eta vs tors. theta energy: -91.756 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1011.903178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.903178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.737816 (E_RNA) where: Base-Base interactions energy: -713.050 where: short stacking energy: -305.723 Base-Backbone interact. energy: -0.085 local terms energy: -305.602598 where: bonds (distance) C4'-P energy: -66.152 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -973.082257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.082257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.618057 (E_RNA) where: Base-Base interactions energy: -684.230 where: short stacking energy: -298.512 Base-Backbone interact. energy: -0.307 local terms energy: -294.081121 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -882.943163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.943163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.990204 (E_RNA) where: Base-Base interactions energy: -628.274 where: short stacking energy: -246.655 Base-Backbone interact. energy: -1.155 local terms energy: -257.560971 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -835.825677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.825677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.089501 (E_RNA) where: Base-Base interactions energy: -592.901 where: short stacking energy: -234.670 Base-Backbone interact. energy: 5.624 local terms energy: -255.812423 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1328.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.640995 (E_RNA) where: Base-Base interactions energy: -937.866 where: short stacking energy: -385.036 Base-Backbone interact. energy: -0.498 local terms energy: -390.276648 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -85.032 flat angles P-C4'-P energy: -61.632 tors. eta vs tors. theta energy: -113.867 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1302.636849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.117341 (E_RNA) where: Base-Base interactions energy: -906.139 where: short stacking energy: -388.579 Base-Backbone interact. energy: -0.607 local terms energy: -396.371109 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -119.827 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1153.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.485898 (E_RNA) where: Base-Base interactions energy: -797.122 where: short stacking energy: -337.130 Base-Backbone interact. energy: 3.740 local terms energy: -361.103834 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -81.127 flat angles P-C4'-P energy: -55.741 tors. eta vs tors. theta energy: -97.785 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1162.450305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.450305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.924664 (E_RNA) where: Base-Base interactions energy: -806.271 where: short stacking energy: -350.252 Base-Backbone interact. energy: -0.620 local terms energy: -356.033418 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1133.319604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.319604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.037256 (E_RNA) where: Base-Base interactions energy: -795.199 where: short stacking energy: -327.536 Base-Backbone interact. energy: -1.030 local terms energy: -340.807878 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -91.348 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1114.436738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.436738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.051695 (E_RNA) where: Base-Base interactions energy: -776.156 where: short stacking energy: -327.804 Base-Backbone interact. energy: -1.349 local terms energy: -338.546012 where: bonds (distance) C4'-P energy: -62.344 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -76.925 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -96.547 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1039.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.512057 (E_RNA) where: Base-Base interactions energy: -713.891 where: short stacking energy: -307.001 Base-Backbone interact. energy: 6.272 local terms energy: -338.893461 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -80.759 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -971.827616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.827616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.751133 (E_RNA) where: Base-Base interactions energy: -690.357 where: short stacking energy: -275.510 Base-Backbone interact. energy: -2.763 local terms energy: -282.631344 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -855.907861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.907861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.232931 (E_RNA) where: Base-Base interactions energy: -596.651 where: short stacking energy: -247.349 Base-Backbone interact. energy: -0.943 local terms energy: -265.638884 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -809.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.654618 (E_RNA) where: Base-Base interactions energy: -570.485 where: short stacking energy: -237.345 Base-Backbone interact. energy: -1.054 local terms energy: -252.115773 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 13.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1317.759615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.759615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.266723 (E_RNA) where: Base-Base interactions energy: -918.592 where: short stacking energy: -390.620 Base-Backbone interact. energy: -0.052 local terms energy: -399.622973 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -75.656 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -118.607 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1308.896105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.896105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.176426 (E_RNA) where: Base-Base interactions energy: -917.319 where: short stacking energy: -384.246 Base-Backbone interact. energy: -2.219 local terms energy: -389.638544 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -81.107 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -116.330 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1186.482082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.482082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.393622 (E_RNA) where: Base-Base interactions energy: -821.707 where: short stacking energy: -341.344 Base-Backbone interact. energy: -0.876 local terms energy: -365.810531 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -69.566 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -96.546 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1138.362242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.362242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.705507 (E_RNA) where: Base-Base interactions energy: -802.361 where: short stacking energy: -340.235 Base-Backbone interact. energy: 0.410 local terms energy: -337.754458 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -91.034 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1125.673048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.673048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.025776 (E_RNA) where: Base-Base interactions energy: -796.535 where: short stacking energy: -344.305 Base-Backbone interact. energy: 1.173 local terms energy: -335.663749 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -103.358 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1093.213850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.213850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.859057 (E_RNA) where: Base-Base interactions energy: -756.424 where: short stacking energy: -310.023 Base-Backbone interact. energy: -0.908 local terms energy: -340.527151 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -90.561 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1026.227209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.227209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.274721 (E_RNA) where: Base-Base interactions energy: -729.286 where: short stacking energy: -301.029 Base-Backbone interact. energy: 0.371 local terms energy: -304.359524 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -84.057 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -940.304046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.304046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.806247 (E_RNA) where: Base-Base interactions energy: -648.940 where: short stacking energy: -279.739 Base-Backbone interact. energy: -0.882 local terms energy: -292.983945 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -67.936 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -73.466 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: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -847.283387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.283387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.286222 (E_RNA) where: Base-Base interactions energy: -609.184 where: short stacking energy: -254.765 Base-Backbone interact. energy: -1.139 local terms energy: -248.963340 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -843.829681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.829681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.733321 (E_RNA) where: Base-Base interactions energy: -580.723 where: short stacking energy: -211.056 Base-Backbone interact. energy: 0.580 local terms energy: -271.591044 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1329.399583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.399583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.433093 (E_RNA) where: Base-Base interactions energy: -940.377 where: short stacking energy: -395.093 Base-Backbone interact. energy: -0.004 local terms energy: -390.051787 where: bonds (distance) C4'-P energy: -69.493 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -115.637 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1309.579755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.579755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.914269 (E_RNA) where: Base-Base interactions energy: -914.647 where: short stacking energy: -393.735 Base-Backbone interact. energy: -0.802 local terms energy: -395.465508 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -118.888 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1187.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.327522 (E_RNA) where: Base-Base interactions energy: -832.431 where: short stacking energy: -344.332 Base-Backbone interact. energy: -2.666 local terms energy: -353.230077 where: bonds (distance) C4'-P energy: -64.249 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -72.961 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -94.599 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1166.903537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.903537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.914377 (E_RNA) where: Base-Base interactions energy: -806.697 where: short stacking energy: -339.803 Base-Backbone interact. energy: -0.909 local terms energy: -361.308167 where: bonds (distance) C4'-P energy: -70.675 bonds (distance) P-C4' energy: -76.327 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -94.790 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1121.162941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.809053 (E_RNA) where: Base-Base interactions energy: -802.819 where: short stacking energy: -338.484 Base-Backbone interact. energy: 0.413 local terms energy: -323.403069 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -83.208 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: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1114.561369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.561369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.925090 (E_RNA) where: Base-Base interactions energy: -779.508 where: short stacking energy: -327.277 Base-Backbone interact. energy: -0.794 local terms energy: -336.623822 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -99.386 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: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1019.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.574957 (E_RNA) where: Base-Base interactions energy: -711.401 where: short stacking energy: -304.402 Base-Backbone interact. energy: -0.213 local terms energy: -313.960546 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -73.818 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -958.820439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.299131 (E_RNA) where: Base-Base interactions energy: -659.451 where: short stacking energy: -271.513 Base-Backbone interact. energy: -1.468 local terms energy: -303.380787 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -888.305557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.305557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.238848 (E_RNA) where: Base-Base interactions energy: -629.178 where: short stacking energy: -256.402 Base-Backbone interact. energy: 1.567 local terms energy: -272.628205 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 11.933 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -845.285080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.285080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.671129 (E_RNA) where: Base-Base interactions energy: -587.947 where: short stacking energy: -235.343 Base-Backbone interact. energy: -0.150 local terms energy: -261.573350 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1329.457064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.457064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.544509 (E_RNA) where: Base-Base interactions energy: -923.788 where: short stacking energy: -394.296 Base-Backbone interact. energy: 0.350 local terms energy: -407.106913 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -75.201 flat angles C4'-P-C4' energy: -85.085 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -116.165 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1300.839196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.839196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.459985 (E_RNA) where: Base-Base interactions energy: -909.279 where: short stacking energy: -380.892 Base-Backbone interact. energy: -0.750 local terms energy: -391.431004 where: bonds (distance) C4'-P energy: -67.053 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -112.700 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1194.247649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.247649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.012871 (E_RNA) where: Base-Base interactions energy: -820.064 where: short stacking energy: -354.493 Base-Backbone interact. energy: -0.267 local terms energy: -374.681521 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -105.676 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1156.131083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.131083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.224319 (E_RNA) where: Base-Base interactions energy: -809.800 where: short stacking energy: -336.518 Base-Backbone interact. energy: 0.848 local terms energy: -348.272636 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -99.445 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1100.743640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.743640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.537137 (E_RNA) where: Base-Base interactions energy: -781.750 where: short stacking energy: -326.878 Base-Backbone interact. energy: 0.758 local terms energy: -324.544765 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -90.762 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1084.151272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.864070 (E_RNA) where: Base-Base interactions energy: -754.153 where: short stacking energy: -328.571 Base-Backbone interact. energy: 7.280 local terms energy: -338.991478 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -94.691 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -988.620996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.620996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.826734 (E_RNA) where: Base-Base interactions energy: -679.073 where: short stacking energy: -277.503 Base-Backbone interact. energy: 0.035 local terms energy: -317.788578 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -949.846512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.846512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.853263 (E_RNA) where: Base-Base interactions energy: -670.175 where: short stacking energy: -274.462 Base-Backbone interact. energy: -0.507 local terms energy: -285.171172 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -862.540075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.540075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.826057 (E_RNA) where: Base-Base interactions energy: -602.288 where: short stacking energy: -247.370 Base-Backbone interact. energy: 4.821 local terms energy: -279.359465 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 14.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -877.122833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.122833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.510482 (E_RNA) where: Base-Base interactions energy: -620.248 where: short stacking energy: -254.503 Base-Backbone interact. energy: -0.483 local terms energy: -264.779819 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 8.388 (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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1317.244712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.244712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.873943 (E_RNA) where: Base-Base interactions energy: -919.982 where: short stacking energy: -395.023 Base-Backbone interact. energy: -0.900 local terms energy: -396.991436 where: bonds (distance) C4'-P energy: -76.142 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -119.753 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1296.464176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.464176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.407705 (E_RNA) where: Base-Base interactions energy: -917.444 where: short stacking energy: -380.048 Base-Backbone interact. energy: -1.377 local terms energy: -378.586501 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -84.015 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -108.750 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1206.553111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.553111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.778521 (E_RNA) where: Base-Base interactions energy: -851.636 where: short stacking energy: -356.649 Base-Backbone interact. energy: -2.527 local terms energy: -353.615440 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -77.858 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -97.266 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1129.447313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.447313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.696834 (E_RNA) where: Base-Base interactions energy: -797.705 where: short stacking energy: -342.580 Base-Backbone interact. energy: -1.113 local terms energy: -332.878892 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -86.658 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1128.355273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.355273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.668526 (E_RNA) where: Base-Base interactions energy: -786.700 where: short stacking energy: -335.808 Base-Backbone interact. energy: 1.565 local terms energy: -349.533669 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -97.941 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1058.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.502051 (E_RNA) where: Base-Base interactions energy: -740.990 where: short stacking energy: -311.247 Base-Backbone interact. energy: -0.961 local terms energy: -318.551493 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -82.889 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: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1014.190749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.190749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.083849 (E_RNA) where: Base-Base interactions energy: -720.535 where: short stacking energy: -290.325 Base-Backbone interact. energy: 5.983 local terms energy: -305.531995 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -982.907474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.907474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.439251 (E_RNA) where: Base-Base interactions energy: -672.513 where: short stacking energy: -271.067 Base-Backbone interact. energy: 0.769 local terms energy: -317.695971 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -946.315358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.315358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.959594 (E_RNA) where: Base-Base interactions energy: -653.838 where: short stacking energy: -272.723 Base-Backbone interact. energy: -1.818 local terms energy: -299.303102 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -869.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.693450 (E_RNA) where: Base-Base interactions energy: -628.558 where: short stacking energy: -269.831 Base-Backbone interact. energy: 1.494 local terms energy: -251.629221 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1313.653133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.653133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.246009 (E_RNA) where: Base-Base interactions energy: -913.789 where: short stacking energy: -389.389 Base-Backbone interact. energy: -1.483 local terms energy: -398.974196 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -73.749 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -63.763 tors. eta vs tors. theta energy: -113.316 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1297.099838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.099838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.874842 (E_RNA) where: Base-Base interactions energy: -932.742 where: short stacking energy: -366.038 Base-Backbone interact. energy: -2.431 local terms energy: -362.701949 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -107.844 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1192.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.116620 (E_RNA) where: Base-Base interactions energy: -830.206 where: short stacking energy: -360.699 Base-Backbone interact. energy: -0.436 local terms energy: -362.475017 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -99.193 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1166.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.690756 (E_RNA) where: Base-Base interactions energy: -826.587 where: short stacking energy: -351.216 Base-Backbone interact. energy: -1.685 local terms energy: -342.418414 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -94.619 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1134.974793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.974793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.221348 (E_RNA) where: Base-Base interactions energy: -807.923 where: short stacking energy: -335.510 Base-Backbone interact. energy: 4.210 local terms energy: -332.507542 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -91.720 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1052.197674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.197674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.891774 (E_RNA) where: Base-Base interactions energy: -734.084 where: short stacking energy: -312.347 Base-Backbone interact. energy: -2.182 local terms energy: -317.625316 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -81.386 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -989.269427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.269427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.668660 (E_RNA) where: Base-Base interactions energy: -687.983 where: short stacking energy: -287.491 Base-Backbone interact. energy: 0.180 local terms energy: -309.865048 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -969.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.142290 (E_RNA) where: Base-Base interactions energy: -662.446 where: short stacking energy: -283.094 Base-Backbone interact. energy: -0.035 local terms energy: -310.660370 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 3.813 (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: 81 Temperature: 1.300000 Total energy: -881.452928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.452928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.120461 (E_RNA) where: Base-Base interactions energy: -628.573 where: short stacking energy: -252.604 Base-Backbone interact. energy: -0.055 local terms energy: -257.492828 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -846.080447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.080447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.068617 (E_RNA) where: Base-Base interactions energy: -578.551 where: short stacking energy: -248.636 Base-Backbone interact. energy: -1.153 local terms energy: -275.364847 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -68.766 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1324.045162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.045162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.886920 (E_RNA) where: Base-Base interactions energy: -927.117 where: short stacking energy: -404.229 Base-Backbone interact. energy: 1.052 local terms energy: -398.822066 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -82.381 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -119.640 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1291.093781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.093781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.165225 (E_RNA) where: Base-Base interactions energy: -907.249 where: short stacking energy: -388.452 Base-Backbone interact. energy: -0.472 local terms energy: -384.444544 where: bonds (distance) C4'-P energy: -72.658 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -77.285 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -113.743 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1184.366702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.366702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.605596 (E_RNA) where: Base-Base interactions energy: -846.824 where: short stacking energy: -343.806 Base-Backbone interact. energy: -2.134 local terms energy: -336.648056 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -97.198 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1159.238992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.238992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.783927 (E_RNA) where: Base-Base interactions energy: -816.420 where: short stacking energy: -347.212 Base-Backbone interact. energy: -1.436 local terms energy: -344.928127 where: bonds (distance) C4'-P energy: -69.061 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -98.438 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1079.936511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.936511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.847715 (E_RNA) where: Base-Base interactions energy: -742.139 where: short stacking energy: -308.388 Base-Backbone interact. energy: -1.375 local terms energy: -338.334029 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -88.796 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1082.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.767125 (E_RNA) where: Base-Base interactions energy: -745.232 where: short stacking energy: -317.457 Base-Backbone interact. energy: -2.392 local terms energy: -339.142805 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -90.644 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1002.721418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.721418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.568726 (E_RNA) where: Base-Base interactions energy: -694.309 where: short stacking energy: -273.926 Base-Backbone interact. energy: -0.759 local terms energy: -314.500948 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -67.716 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -83.519 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -990.128025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.128025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.452237 (E_RNA) where: Base-Base interactions energy: -696.518 where: short stacking energy: -281.826 Base-Backbone interact. energy: -1.190 local terms energy: -296.745029 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -82.975 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -879.839409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.839409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.424425 (E_RNA) where: Base-Base interactions energy: -616.476 where: short stacking energy: -255.520 Base-Backbone interact. energy: -1.804 local terms energy: -268.144889 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -872.642831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.642831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.713327 (E_RNA) where: Base-Base interactions energy: -622.126 where: short stacking energy: -249.181 Base-Backbone interact. energy: -1.454 local terms energy: -257.133239 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -71.684 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1312.241397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.241397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.724569 (E_RNA) where: Base-Base interactions energy: -918.539 where: short stacking energy: -393.198 Base-Backbone interact. energy: 2.689 local terms energy: -396.874076 where: bonds (distance) C4'-P energy: -71.522 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -61.380 tors. eta vs tors. theta energy: -116.463 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1320.705761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.705761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.075104 (E_RNA) where: Base-Base interactions energy: -935.509 where: short stacking energy: -395.181 Base-Backbone interact. energy: 3.482 local terms energy: -389.047851 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -69.097 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -114.923 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1172.477942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.477942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.536117 (E_RNA) where: Base-Base interactions energy: -820.946 where: short stacking energy: -338.233 Base-Backbone interact. energy: 1.073 local terms energy: -353.663774 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -56.052 tors. eta vs tors. theta energy: -95.109 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1159.287231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.287231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.610358 (E_RNA) where: Base-Base interactions energy: -803.071 where: short stacking energy: -322.263 Base-Backbone interact. energy: -0.550 local terms energy: -358.989225 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -56.073 tors. eta vs tors. theta energy: -97.521 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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1071.393563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.393563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.682954 (E_RNA) where: Base-Base interactions energy: -750.439 where: short stacking energy: -309.292 Base-Backbone interact. energy: 1.020 local terms energy: -324.264290 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1116.000355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.000355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.920389 (E_RNA) where: Base-Base interactions energy: -786.402 where: short stacking energy: -329.018 Base-Backbone interact. energy: 3.165 local terms energy: -334.683707 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -93.083 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1016.103544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.103544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.222741 (E_RNA) where: Base-Base interactions energy: -719.524 where: short stacking energy: -296.859 Base-Backbone interact. energy: -2.298 local terms energy: -299.401144 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -83.525 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -972.712742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.712742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.205759 (E_RNA) where: Base-Base interactions energy: -684.009 where: short stacking energy: -285.032 Base-Backbone interact. energy: 4.735 local terms energy: -305.930782 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -74.254 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -880.714663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.714663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.895812 (E_RNA) where: Base-Base interactions energy: -618.094 where: short stacking energy: -257.587 Base-Backbone interact. energy: -2.059 local terms energy: -268.743327 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 8.181 (S_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: 83 Temperature: 1.350000 Total energy: -907.094857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.094857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.519247 (E_RNA) where: Base-Base interactions energy: -623.219 where: short stacking energy: -256.191 Base-Backbone interact. energy: -0.929 local terms energy: -290.371904 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -75.699 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1323.085325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.085325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.668034 (E_RNA) where: Base-Base interactions energy: -930.295 where: short stacking energy: -377.965 Base-Backbone interact. energy: -1.107 local terms energy: -393.266567 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -116.112 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1278.824806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.824806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.116560 (E_RNA) where: Base-Base interactions energy: -907.624 where: short stacking energy: -381.826 Base-Backbone interact. energy: -0.863 local terms energy: -370.629202 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -58.065 tors. eta vs tors. theta energy: -105.233 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1190.992354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.992354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.474585 (E_RNA) where: Base-Base interactions energy: -839.417 where: short stacking energy: -350.171 Base-Backbone interact. energy: -0.419 local terms energy: -355.638047 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1140.325556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.325556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.788757 (E_RNA) where: Base-Base interactions energy: -793.728 where: short stacking energy: -342.158 Base-Backbone interact. energy: -0.903 local terms energy: -347.157171 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -98.065 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1139.812020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.812020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.669794 (E_RNA) where: Base-Base interactions energy: -799.863 where: short stacking energy: -334.120 Base-Backbone interact. energy: -3.964 local terms energy: -337.842846 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -94.730 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1054.582012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.582012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.834725 (E_RNA) where: Base-Base interactions energy: -719.351 where: short stacking energy: -299.707 Base-Backbone interact. energy: -0.002 local terms energy: -338.482571 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1024.236761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.236761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.811537 (E_RNA) where: Base-Base interactions energy: -714.198 where: short stacking energy: -296.378 Base-Backbone interact. energy: 2.911 local terms energy: -320.525018 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -990.202853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.202853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.700064 (E_RNA) where: Base-Base interactions energy: -684.433 where: short stacking energy: -290.165 Base-Backbone interact. energy: -1.577 local terms energy: -309.689235 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -71.216 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -89.567 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -924.720929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.720929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.146084 (E_RNA) where: Base-Base interactions energy: -629.386 where: short stacking energy: -258.860 Base-Backbone interact. energy: -0.388 local terms energy: -301.372015 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -849.333111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.333111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.631794 (E_RNA) where: Base-Base interactions energy: -591.240 where: short stacking energy: -246.161 Base-Backbone interact. energy: -1.769 local terms energy: -274.622304 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 18.299 (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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1314.584445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.584445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.065904 (E_RNA) where: Base-Base interactions energy: -926.008 where: short stacking energy: -385.250 Base-Backbone interact. energy: 2.161 local terms energy: -391.218359 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -85.136 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -114.733 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1313.217536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.217536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.940194 (E_RNA) where: Base-Base interactions energy: -930.757 where: short stacking energy: -385.812 Base-Backbone interact. energy: -1.646 local terms energy: -381.536934 where: bonds (distance) C4'-P energy: -69.191 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -76.615 flat angles P-C4'-P energy: -61.162 tors. eta vs tors. theta energy: -111.324 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1182.478470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.478470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.965233 (E_RNA) where: Base-Base interactions energy: -843.642 where: short stacking energy: -350.532 Base-Backbone interact. energy: 0.131 local terms energy: -343.454304 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -100.792 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1142.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.511112 (E_RNA) where: Base-Base interactions energy: -789.838 where: short stacking energy: -337.047 Base-Backbone interact. energy: 1.194 local terms energy: -355.866900 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -75.606 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1109.503262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.503262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.810192 (E_RNA) where: Base-Base interactions energy: -775.962 where: short stacking energy: -324.828 Base-Backbone interact. energy: 0.069 local terms energy: -335.917926 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -91.230 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: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1028.036409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.036409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.564288 (E_RNA) where: Base-Base interactions energy: -726.714 where: short stacking energy: -314.395 Base-Backbone interact. energy: 0.400 local terms energy: -310.249824 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1047.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.417812 (E_RNA) where: Base-Base interactions energy: -745.644 where: short stacking energy: -311.999 Base-Backbone interact. energy: 0.871 local terms energy: -304.644439 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -88.396 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -973.802849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.802849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.327023 (E_RNA) where: Base-Base interactions energy: -670.010 where: short stacking energy: -276.034 Base-Backbone interact. energy: -3.401 local terms energy: -304.916510 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -82.116 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -967.052294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.052294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.516633 (E_RNA) where: Base-Base interactions energy: -676.760 where: short stacking energy: -284.439 Base-Backbone interact. energy: -0.801 local terms energy: -294.955315 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 5.464 (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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -847.014103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.014103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.780849 (E_RNA) where: Base-Base interactions energy: -595.641 where: short stacking energy: -238.688 Base-Backbone interact. energy: 0.139 local terms energy: -266.279501 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 14.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1320.825595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.825595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.529588 (E_RNA) where: Base-Base interactions energy: -941.817 where: short stacking energy: -407.477 Base-Backbone interact. energy: -3.019 local terms energy: -376.693053 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -111.966 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1302.587834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.587834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.087409 (E_RNA) where: Base-Base interactions energy: -911.821 where: short stacking energy: -378.495 Base-Backbone interact. energy: -1.565 local terms energy: -389.701238 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -72.702 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -117.787 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1194.947600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.947600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.820101 (E_RNA) where: Base-Base interactions energy: -838.443 where: short stacking energy: -361.805 Base-Backbone interact. energy: -2.119 local terms energy: -359.257876 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -98.979 Dist. restrs. and SS energy: 4.873 (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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1151.303777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.303777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.062166 (E_RNA) where: Base-Base interactions energy: -801.129 where: short stacking energy: -337.203 Base-Backbone interact. energy: -1.318 local terms energy: -350.615710 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -68.413 flat angles C4'-P-C4' energy: -76.280 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -95.857 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1144.523760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.523760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.503140 (E_RNA) where: Base-Base interactions energy: -820.886 where: short stacking energy: -337.973 Base-Backbone interact. energy: 2.773 local terms energy: -327.390600 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -94.321 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1050.425985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.425985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.248251 (E_RNA) where: Base-Base interactions energy: -737.592 where: short stacking energy: -292.932 Base-Backbone interact. energy: -0.473 local terms energy: -317.182438 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: 4.822 (S_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: 86 Temperature: 1.200000 Total energy: -1015.922105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.922105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.095310 (E_RNA) where: Base-Base interactions energy: -695.256 where: short stacking energy: -302.652 Base-Backbone interact. energy: -0.612 local terms energy: -323.226645 where: bonds (distance) C4'-P energy: -65.619 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -85.959 Dist. restrs. and SS energy: 3.173 (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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -953.698637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.698637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.725398 (E_RNA) where: Base-Base interactions energy: -657.658 where: short stacking energy: -287.880 Base-Backbone interact. energy: -0.670 local terms energy: -302.397829 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -82.133 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -955.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.067382 (E_RNA) where: Base-Base interactions energy: -658.228 where: short stacking energy: -271.682 Base-Backbone interact. energy: -2.408 local terms energy: -301.430660 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -80.609 Dist. restrs. and SS energy: 6.083 (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: 86 Temperature: 1.350000 Total energy: -881.107156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.107156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.917143 (E_RNA) where: Base-Base interactions energy: -614.624 where: short stacking energy: -250.978 Base-Backbone interact. energy: -0.025 local terms energy: -278.268107 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 11.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1315.301265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.301265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.077686 (E_RNA) where: Base-Base interactions energy: -922.677 where: short stacking energy: -382.900 Base-Backbone interact. energy: -1.188 local terms energy: -392.212601 where: bonds (distance) C4'-P energy: -74.039 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -61.134 tors. eta vs tors. theta energy: -112.219 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1289.780555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.212995 (E_RNA) where: Base-Base interactions energy: -911.501 where: short stacking energy: -376.700 Base-Backbone interact. energy: -0.278 local terms energy: -379.433586 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -109.838 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1190.377461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.377461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.339013 (E_RNA) where: Base-Base interactions energy: -840.313 where: short stacking energy: -371.865 Base-Backbone interact. energy: 0.629 local terms energy: -354.654410 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -75.439 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -98.698 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1154.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.536031 (E_RNA) where: Base-Base interactions energy: -805.192 where: short stacking energy: -346.114 Base-Backbone interact. energy: 0.706 local terms energy: -351.049458 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -103.193 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1163.778209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.778209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.830086 (E_RNA) where: Base-Base interactions energy: -831.186 where: short stacking energy: -351.713 Base-Backbone interact. energy: 2.884 local terms energy: -336.528510 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -96.965 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1070.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.206453 (E_RNA) where: Base-Base interactions energy: -733.658 where: short stacking energy: -313.875 Base-Backbone interact. energy: -0.101 local terms energy: -340.446679 where: bonds (distance) C4'-P energy: -67.986 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -70.216 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -94.074 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -988.050585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.050585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.042450 (E_RNA) where: Base-Base interactions energy: -690.509 where: short stacking energy: -295.341 Base-Backbone interact. energy: -0.561 local terms energy: -301.972369 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -961.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.687408 (E_RNA) where: Base-Base interactions energy: -677.553 where: short stacking energy: -273.554 Base-Backbone interact. energy: -1.522 local terms energy: -287.612274 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -73.780 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -917.952574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.952574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.428339 (E_RNA) where: Base-Base interactions energy: -624.839 where: short stacking energy: -266.386 Base-Backbone interact. energy: 1.244 local terms energy: -300.832851 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -838.291426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.291426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.539230 (E_RNA) where: Base-Base interactions energy: -621.751 where: short stacking energy: -253.964 Base-Backbone interact. energy: 0.368 local terms energy: -231.156351 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 14.248 (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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1327.307496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.307496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.920784 (E_RNA) where: Base-Base interactions energy: -943.517 where: short stacking energy: -407.469 Base-Backbone interact. energy: -0.633 local terms energy: -383.770744 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -61.577 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -117.677 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1286.323637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.323637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.283725 (E_RNA) where: Base-Base interactions energy: -903.779 where: short stacking energy: -383.804 Base-Backbone interact. energy: -1.452 local terms energy: -382.052301 where: bonds (distance) C4'-P energy: -72.956 bonds (distance) P-C4' energy: -65.634 flat angles C4'-P-C4' energy: -79.084 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -113.225 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1181.733824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.733824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.629704 (E_RNA) where: Base-Base interactions energy: -814.964 where: short stacking energy: -347.547 Base-Backbone interact. energy: -1.879 local terms energy: -365.787364 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -86.417 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1161.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.886290 (E_RNA) where: Base-Base interactions energy: -817.723 where: short stacking energy: -347.693 Base-Backbone interact. energy: 2.001 local terms energy: -350.164176 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1119.823885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.032225 (E_RNA) where: Base-Base interactions energy: -770.961 where: short stacking energy: -336.363 Base-Backbone interact. energy: 1.720 local terms energy: -351.790905 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -81.760 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -93.141 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1118.365392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.365392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.291314 (E_RNA) where: Base-Base interactions energy: -775.322 where: short stacking energy: -331.996 Base-Backbone interact. energy: -3.021 local terms energy: -340.948514 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -93.212 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -988.948900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.948900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.014729 (E_RNA) where: Base-Base interactions energy: -665.954 where: short stacking energy: -272.592 Base-Backbone interact. energy: -1.137 local terms energy: -325.924085 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -966.506991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.506991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.573785 (E_RNA) where: Base-Base interactions energy: -676.548 where: short stacking energy: -299.115 Base-Backbone interact. energy: -0.895 local terms energy: -296.130112 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -83.133 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -901.583051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.583051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.887738 (E_RNA) where: Base-Base interactions energy: -627.314 where: short stacking energy: -252.590 Base-Backbone interact. energy: 3.037 local terms energy: -283.611526 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -842.126192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.719382 (E_RNA) where: Base-Base interactions energy: -619.902 where: short stacking energy: -259.615 Base-Backbone interact. energy: 0.629 local terms energy: -235.445646 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1333.423651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.423651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.806382 (E_RNA) where: Base-Base interactions energy: -943.851 where: short stacking energy: -389.261 Base-Backbone interact. energy: -0.733 local terms energy: -389.223196 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -114.538 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1288.313265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.313265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.982503 (E_RNA) where: Base-Base interactions energy: -912.905 where: short stacking energy: -382.967 Base-Backbone interact. energy: -1.011 local terms energy: -375.066279 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -113.216 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1199.881220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.881220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.534896 (E_RNA) where: Base-Base interactions energy: -844.162 where: short stacking energy: -347.338 Base-Backbone interact. energy: -1.407 local terms energy: -355.966424 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -69.443 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -106.534 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1167.905535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.905535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.148763 (E_RNA) where: Base-Base interactions energy: -812.984 where: short stacking energy: -336.202 Base-Backbone interact. energy: -1.276 local terms energy: -357.888881 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -73.950 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -96.620 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1073.580644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.580644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.543035 (E_RNA) where: Base-Base interactions energy: -751.753 where: short stacking energy: -326.528 Base-Backbone interact. energy: -0.633 local terms energy: -327.156322 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1121.202751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.202751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.905405 (E_RNA) where: Base-Base interactions energy: -797.757 where: short stacking energy: -343.718 Base-Backbone interact. energy: -0.519 local terms energy: -324.629406 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -94.355 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1011.114010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.114010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.420681 (E_RNA) where: Base-Base interactions energy: -695.945 where: short stacking energy: -300.867 Base-Backbone interact. energy: -1.267 local terms energy: -322.208510 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -71.598 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -80.165 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -968.245967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.245967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.144591 (E_RNA) where: Base-Base interactions energy: -664.640 where: short stacking energy: -276.303 Base-Backbone interact. energy: -0.497 local terms energy: -308.007425 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -83.241 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -890.945060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.945060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.862353 (E_RNA) where: Base-Base interactions energy: -624.115 where: short stacking energy: -252.253 Base-Backbone interact. energy: 0.623 local terms energy: -273.370174 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -68.043 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -846.798844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.798844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.947964 (E_RNA) where: Base-Base interactions energy: -615.282 where: short stacking energy: -244.983 Base-Backbone interact. energy: -0.446 local terms energy: -239.219856 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1332.073433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.073433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.375723 (E_RNA) where: Base-Base interactions energy: -948.294 where: short stacking energy: -388.268 Base-Backbone interact. energy: 3.079 local terms energy: -387.160792 where: bonds (distance) C4'-P energy: -72.943 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -85.483 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -109.058 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1289.678927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.678927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.075153 (E_RNA) where: Base-Base interactions energy: -910.779 where: short stacking energy: -384.524 Base-Backbone interact. energy: -0.552 local terms energy: -378.744056 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -114.277 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1188.739882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.739882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.113300 (E_RNA) where: Base-Base interactions energy: -832.562 where: short stacking energy: -357.038 Base-Backbone interact. energy: 0.648 local terms energy: -358.199417 where: bonds (distance) C4'-P energy: -63.771 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -75.282 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -103.653 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1183.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.199444 (E_RNA) where: Base-Base interactions energy: -827.829 where: short stacking energy: -344.699 Base-Backbone interact. energy: 0.087 local terms energy: -356.457520 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -56.878 tors. eta vs tors. theta energy: -102.825 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1114.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.726264 (E_RNA) where: Base-Base interactions energy: -772.708 where: short stacking energy: -311.405 Base-Backbone interact. energy: -1.014 local terms energy: -342.004184 where: bonds (distance) C4'-P energy: -72.205 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1054.171822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.171822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.331066 (E_RNA) where: Base-Base interactions energy: -727.135 where: short stacking energy: -321.721 Base-Backbone interact. energy: -0.958 local terms energy: -328.237755 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -64.008 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -88.452 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1033.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.135391 (E_RNA) where: Base-Base interactions energy: -716.424 where: short stacking energy: -283.274 Base-Backbone interact. energy: -1.047 local terms energy: -318.664304 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -88.191 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -978.233734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.233734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.207369 (E_RNA) where: Base-Base interactions energy: -679.149 where: short stacking energy: -278.003 Base-Backbone interact. energy: -0.999 local terms energy: -300.059612 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -81.282 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -896.733208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.733208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.414175 (E_RNA) where: Base-Base interactions energy: -638.088 where: short stacking energy: -265.085 Base-Backbone interact. energy: -0.739 local terms energy: -263.586971 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -868.524543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.524543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.142304 (E_RNA) where: Base-Base interactions energy: -582.570 where: short stacking energy: -245.993 Base-Backbone interact. energy: -1.897 local terms energy: -291.675525 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -68.175 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1306.110892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.110892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.723472 (E_RNA) where: Base-Base interactions energy: -920.011 where: short stacking energy: -374.004 Base-Backbone interact. energy: -1.767 local terms energy: -384.945224 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -110.096 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1304.748000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.748000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.305694 (E_RNA) where: Base-Base interactions energy: -925.021 where: short stacking energy: -381.380 Base-Backbone interact. energy: -1.391 local terms energy: -378.893502 where: bonds (distance) C4'-P energy: -70.804 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -112.668 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1200.795428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.795428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.878613 (E_RNA) where: Base-Base interactions energy: -853.540 where: short stacking energy: -363.079 Base-Backbone interact. energy: -0.669 local terms energy: -347.669369 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -102.205 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1179.929326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.929326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.976649 (E_RNA) where: Base-Base interactions energy: -831.489 where: short stacking energy: -341.104 Base-Backbone interact. energy: 1.218 local terms energy: -350.704953 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -72.910 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -102.546 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1127.356106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.356106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.023634 (E_RNA) where: Base-Base interactions energy: -808.225 where: short stacking energy: -326.827 Base-Backbone interact. energy: -1.024 local terms energy: -318.774577 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1079.369056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.369056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.337836 (E_RNA) where: Base-Base interactions energy: -768.573 where: short stacking energy: -306.545 Base-Backbone interact. energy: -3.431 local terms energy: -309.334090 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -91.370 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1030.755331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.755331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.726410 (E_RNA) where: Base-Base interactions energy: -720.837 where: short stacking energy: -294.762 Base-Backbone interact. energy: -0.372 local terms energy: -317.517868 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: 7.971 (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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -982.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.477490 (E_RNA) where: Base-Base interactions energy: -688.345 where: short stacking energy: -293.663 Base-Backbone interact. energy: -0.299 local terms energy: -296.833750 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -80.515 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: 91 Temperature: 1.300000 Total energy: -886.425725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.425725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.008123 (E_RNA) where: Base-Base interactions energy: -638.444 where: short stacking energy: -256.336 Base-Backbone interact. energy: -0.970 local terms energy: -256.593463 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -59.981 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -827.700965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.700965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.783129 (E_RNA) where: Base-Base interactions energy: -570.069 where: short stacking energy: -245.410 Base-Backbone interact. energy: -2.517 local terms energy: -270.197078 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1320.169219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.169219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.788296 (E_RNA) where: Base-Base interactions energy: -927.655 where: short stacking energy: -394.004 Base-Backbone interact. energy: -1.257 local terms energy: -391.876063 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -66.216 tors. eta vs tors. theta energy: -114.417 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1299.463215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.463215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.963799 (E_RNA) where: Base-Base interactions energy: -925.305 where: short stacking energy: -381.612 Base-Backbone interact. energy: 0.567 local terms energy: -375.225625 where: bonds (distance) C4'-P energy: -72.936 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1200.207677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.207677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.971425 (E_RNA) where: Base-Base interactions energy: -840.746 where: short stacking energy: -357.093 Base-Backbone interact. energy: 0.418 local terms energy: -360.643775 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -107.440 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1185.450707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.450707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.405321 (E_RNA) where: Base-Base interactions energy: -836.946 where: short stacking energy: -362.867 Base-Backbone interact. energy: 1.595 local terms energy: -351.054557 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -104.283 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1123.860574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.860574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.468333 (E_RNA) where: Base-Base interactions energy: -781.067 where: short stacking energy: -337.316 Base-Backbone interact. energy: -0.778 local terms energy: -343.623355 where: bonds (distance) C4'-P energy: -66.611 bonds (distance) P-C4' energy: -69.159 flat angles C4'-P-C4' energy: -71.854 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -94.069 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1077.725565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.725565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.603402 (E_RNA) where: Base-Base interactions energy: -772.465 where: short stacking energy: -319.519 Base-Backbone interact. energy: -0.831 local terms energy: -305.307147 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1006.764612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.764612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.786125 (E_RNA) where: Base-Base interactions energy: -681.767 where: short stacking energy: -293.049 Base-Backbone interact. energy: -1.369 local terms energy: -327.650146 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -95.647 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -976.957649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.957649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.770489 (E_RNA) where: Base-Base interactions energy: -691.279 where: short stacking energy: -279.166 Base-Backbone interact. energy: 0.250 local terms energy: -292.741901 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -850.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.555069 (E_RNA) where: Base-Base interactions energy: -591.029 where: short stacking energy: -256.972 Base-Backbone interact. energy: 0.035 local terms energy: -269.560360 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 9.748 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -889.770354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.770354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.129000 (E_RNA) where: Base-Base interactions energy: -627.986 where: short stacking energy: -231.427 Base-Backbone interact. energy: 2.168 local terms energy: -270.310651 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1315.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.389059 (E_RNA) where: Base-Base interactions energy: -933.959 where: short stacking energy: -395.605 Base-Backbone interact. energy: 1.074 local terms energy: -382.503206 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -118.623 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1307.228659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.228659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.677073 (E_RNA) where: Base-Base interactions energy: -937.455 where: short stacking energy: -400.955 Base-Backbone interact. energy: -0.524 local terms energy: -369.697614 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -75.459 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -110.373 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1183.126830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.126830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.939751 (E_RNA) where: Base-Base interactions energy: -814.983 where: short stacking energy: -343.833 Base-Backbone interact. energy: -1.017 local terms energy: -367.939665 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -67.898 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -101.600 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1186.555686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.555686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.254130 (E_RNA) where: Base-Base interactions energy: -831.423 where: short stacking energy: -340.198 Base-Backbone interact. energy: 0.157 local terms energy: -355.988243 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -99.934 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1126.841322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.841322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.593378 (E_RNA) where: Base-Base interactions energy: -799.050 where: short stacking energy: -335.530 Base-Backbone interact. energy: -1.243 local terms energy: -329.300670 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -94.151 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1059.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.863781 (E_RNA) where: Base-Base interactions energy: -738.079 where: short stacking energy: -310.006 Base-Backbone interact. energy: -0.540 local terms energy: -323.245249 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -85.335 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -995.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.895274 (E_RNA) where: Base-Base interactions energy: -680.009 where: short stacking energy: -287.038 Base-Backbone interact. energy: -0.701 local terms energy: -317.185369 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -85.397 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1018.955553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.955553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.746509 (E_RNA) where: Base-Base interactions energy: -701.348 where: short stacking energy: -286.306 Base-Backbone interact. energy: -0.240 local terms energy: -322.158306 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -85.753 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -861.944343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.944343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.408361 (E_RNA) where: Base-Base interactions energy: -605.128 where: short stacking energy: -245.265 Base-Backbone interact. energy: -1.935 local terms energy: -261.345274 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -858.639900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.639900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.273044 (E_RNA) where: Base-Base interactions energy: -602.728 where: short stacking energy: -240.617 Base-Backbone interact. energy: -0.780 local terms energy: -264.765774 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 9.633 (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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1318.361401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.361401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.735979 (E_RNA) where: Base-Base interactions energy: -928.966 where: short stacking energy: -390.486 Base-Backbone interact. energy: 0.494 local terms energy: -390.263669 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -83.103 flat angles P-C4'-P energy: -53.494 tors. eta vs tors. theta energy: -118.534 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1298.788418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.788418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.298382 (E_RNA) where: Base-Base interactions energy: -915.379 where: short stacking energy: -376.960 Base-Backbone interact. energy: -1.109 local terms energy: -382.810118 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -84.514 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -112.011 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1168.632561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.632561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.277093 (E_RNA) where: Base-Base interactions energy: -806.823 where: short stacking energy: -339.573 Base-Backbone interact. energy: -1.405 local terms energy: -361.049332 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -101.975 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1182.023841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.023841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.689940 (E_RNA) where: Base-Base interactions energy: -819.689 where: short stacking energy: -358.585 Base-Backbone interact. energy: -1.441 local terms energy: -361.560598 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -106.880 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1121.273860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.273860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.151889 (E_RNA) where: Base-Base interactions energy: -799.545 where: short stacking energy: -342.186 Base-Backbone interact. energy: -1.945 local terms energy: -327.661922 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -98.801 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1084.447595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.447595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.460569 (E_RNA) where: Base-Base interactions energy: -767.694 where: short stacking energy: -317.008 Base-Backbone interact. energy: -0.895 local terms energy: -316.871306 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1012.010998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.010998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.540933 (E_RNA) where: Base-Base interactions energy: -710.165 where: short stacking energy: -288.339 Base-Backbone interact. energy: 0.553 local terms energy: -306.928437 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -80.254 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -977.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.804125 (E_RNA) where: Base-Base interactions energy: -661.004 where: short stacking energy: -281.419 Base-Backbone interact. energy: 2.907 local terms energy: -329.707377 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -96.767 Dist. restrs. and SS energy: 10.185 (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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -929.735392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.735392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.636844 (E_RNA) where: Base-Base interactions energy: -654.069 where: short stacking energy: -246.676 Base-Backbone interact. energy: -0.328 local terms energy: -281.240250 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -69.162 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -832.350322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.350322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.675826 (E_RNA) where: Base-Base interactions energy: -601.034 where: short stacking energy: -252.332 Base-Backbone interact. energy: -1.622 local terms energy: -242.020512 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 12.326 (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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1324.604927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.604927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.247362 (E_RNA) where: Base-Base interactions energy: -940.651 where: short stacking energy: -392.356 Base-Backbone interact. energy: -1.486 local terms energy: -383.110550 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -117.480 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1302.775606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.775606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.166136 (E_RNA) where: Base-Base interactions energy: -913.981 where: short stacking energy: -368.800 Base-Backbone interact. energy: -0.920 local terms energy: -388.265321 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -75.842 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -54.604 tors. eta vs tors. theta energy: -107.817 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1185.401799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.920002 (E_RNA) where: Base-Base interactions energy: -836.361 where: short stacking energy: -348.226 Base-Backbone interact. energy: -0.881 local terms energy: -349.678559 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -96.966 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1164.314812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.314812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.130273 (E_RNA) where: Base-Base interactions energy: -810.218 where: short stacking energy: -341.311 Base-Backbone interact. energy: -0.661 local terms energy: -354.250740 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -103.524 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1113.912559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.912559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.934381 (E_RNA) where: Base-Base interactions energy: -791.574 where: short stacking energy: -324.999 Base-Backbone interact. energy: 0.958 local terms energy: -326.318441 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1068.391841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.391841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.048723 (E_RNA) where: Base-Base interactions energy: -770.095 where: short stacking energy: -315.534 Base-Backbone interact. energy: -1.276 local terms energy: -303.677883 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1074.583408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.583408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.644065 (E_RNA) where: Base-Base interactions energy: -779.709 where: short stacking energy: -325.996 Base-Backbone interact. energy: -0.673 local terms energy: -295.262292 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -990.382366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.382366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.059194 (E_RNA) where: Base-Base interactions energy: -695.794 where: short stacking energy: -290.984 Base-Backbone interact. energy: -1.290 local terms energy: -305.975108 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -82.988 Dist. restrs. and SS energy: 12.677 (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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -932.524216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.524216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.236866 (E_RNA) where: Base-Base interactions energy: -639.807 where: short stacking energy: -258.611 Base-Backbone interact. energy: -1.044 local terms energy: -301.385599 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -65.338 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -830.837588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.837588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.627385 (E_RNA) where: Base-Base interactions energy: -562.733 where: short stacking energy: -234.048 Base-Backbone interact. energy: 1.179 local terms energy: -279.072821 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -69.170 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1333.567579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.567579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.859348 (E_RNA) where: Base-Base interactions energy: -938.659 where: short stacking energy: -385.192 Base-Backbone interact. energy: -1.170 local terms energy: -394.029932 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -118.434 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1306.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.733821 (E_RNA) where: Base-Base interactions energy: -922.941 where: short stacking energy: -399.153 Base-Backbone interact. energy: -0.279 local terms energy: -383.513731 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -115.955 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1186.949673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.949673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.554829 (E_RNA) where: Base-Base interactions energy: -846.708 where: short stacking energy: -361.746 Base-Backbone interact. energy: -2.141 local terms energy: -338.706139 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -100.129 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1169.500303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.500303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.311395 (E_RNA) where: Base-Base interactions energy: -806.271 where: short stacking energy: -325.131 Base-Backbone interact. energy: -0.132 local terms energy: -363.908270 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -104.720 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1133.460233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.460233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.744200 (E_RNA) where: Base-Base interactions energy: -790.970 where: short stacking energy: -326.125 Base-Backbone interact. energy: 1.113 local terms energy: -348.886622 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1047.482987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.482987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.884457 (E_RNA) where: Base-Base interactions energy: -719.311 where: short stacking energy: -307.677 Base-Backbone interact. energy: -0.594 local terms energy: -333.979563 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -70.986 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -96.259 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1083.135165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.135165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.878997 (E_RNA) where: Base-Base interactions energy: -765.147 where: short stacking energy: -319.822 Base-Backbone interact. energy: -0.543 local terms energy: -319.188187 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -991.863985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.863985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.975164 (E_RNA) where: Base-Base interactions energy: -699.124 where: short stacking energy: -279.232 Base-Backbone interact. energy: -0.443 local terms energy: -297.408189 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -84.949 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -890.806009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.806009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.568967 (E_RNA) where: Base-Base interactions energy: -625.237 where: short stacking energy: -237.252 Base-Backbone interact. energy: -1.425 local terms energy: -271.906763 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -64.675 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -819.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.444618 (E_RNA) where: Base-Base interactions energy: -583.252 where: short stacking energy: -230.633 Base-Backbone interact. energy: -2.880 local terms energy: -247.312594 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 14.273 (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: 97 Temperature: 0.900000 Total energy: -1321.056615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.056615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.155218 (E_RNA) where: Base-Base interactions energy: -941.979 where: short stacking energy: -397.387 Base-Backbone interact. energy: 3.231 local terms energy: -383.407066 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -87.635 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -114.365 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1304.488845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.488845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.264103 (E_RNA) where: Base-Base interactions energy: -910.680 where: short stacking energy: -373.152 Base-Backbone interact. energy: -1.568 local terms energy: -393.016291 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -109.138 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1202.655776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.655776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.327951 (E_RNA) where: Base-Base interactions energy: -839.958 where: short stacking energy: -337.733 Base-Backbone interact. energy: -1.312 local terms energy: -362.057446 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -100.805 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1173.238340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.238340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.852124 (E_RNA) where: Base-Base interactions energy: -838.579 where: short stacking energy: -353.068 Base-Backbone interact. energy: -1.058 local terms energy: -335.214871 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1132.440004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.440004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.419159 (E_RNA) where: Base-Base interactions energy: -792.176 where: short stacking energy: -330.943 Base-Backbone interact. energy: -0.945 local terms energy: -343.298554 where: bonds (distance) C4'-P energy: -65.833 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -94.467 Dist. restrs. and SS energy: 3.979 (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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1053.825491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.825491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.998342 (E_RNA) where: Base-Base interactions energy: -721.082 where: short stacking energy: -297.393 Base-Backbone interact. energy: -2.121 local terms energy: -332.794901 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1070.895114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.895114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.790092 (E_RNA) where: Base-Base interactions energy: -756.231 where: short stacking energy: -315.897 Base-Backbone interact. energy: 0.701 local terms energy: -318.260620 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: 2.895 (S_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: 97 Temperature: 1.250000 Total energy: -957.909550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.909550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.774233 (E_RNA) where: Base-Base interactions energy: -667.839 where: short stacking energy: -269.641 Base-Backbone interact. energy: -0.950 local terms energy: -292.984782 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -76.088 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -886.888110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.888110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.310246 (E_RNA) where: Base-Base interactions energy: -606.569 where: short stacking energy: -255.052 Base-Backbone interact. energy: 1.735 local terms energy: -289.476613 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 7.422 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -810.025275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.025275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.349805 (E_RNA) where: Base-Base interactions energy: -560.756 where: short stacking energy: -233.257 Base-Backbone interact. energy: 3.930 local terms energy: -269.523917 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 16.325 (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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1329.832907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.832907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.633679 (E_RNA) where: Base-Base interactions energy: -949.353 where: short stacking energy: -391.771 Base-Backbone interact. energy: -1.512 local terms energy: -379.768460 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -52.929 tors. eta vs tors. theta energy: -114.104 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1290.072577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.351356 (E_RNA) where: Base-Base interactions energy: -909.429 where: short stacking energy: -379.039 Base-Backbone interact. energy: -0.582 local terms energy: -381.340114 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -111.326 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1200.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.531929 (E_RNA) where: Base-Base interactions energy: -840.755 where: short stacking energy: -350.709 Base-Backbone interact. energy: -0.922 local terms energy: -359.854144 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -55.732 tors. eta vs tors. theta energy: -106.881 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1155.744084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.744084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.679665 (E_RNA) where: Base-Base interactions energy: -816.741 where: short stacking energy: -348.943 Base-Backbone interact. energy: 6.172 local terms energy: -346.110926 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -99.897 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1108.842505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.842505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.039656 (E_RNA) where: Base-Base interactions energy: -751.526 where: short stacking energy: -321.708 Base-Backbone interact. energy: -3.053 local terms energy: -358.460927 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -102.209 Dist. restrs. and SS energy: 4.197 (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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1056.288749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.288749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.394357 (E_RNA) where: Base-Base interactions energy: -728.868 where: short stacking energy: -326.472 Base-Backbone interact. energy: 0.949 local terms energy: -334.475585 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -96.022 Dist. restrs. and SS energy: 6.106 (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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1091.784226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.784226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.046095 (E_RNA) where: Base-Base interactions energy: -771.928 where: short stacking energy: -320.982 Base-Backbone interact. energy: 0.743 local terms energy: -321.861921 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -93.805 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -964.786668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.786668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.921874 (E_RNA) where: Base-Base interactions energy: -660.248 where: short stacking energy: -276.028 Base-Backbone interact. energy: -0.613 local terms energy: -308.060839 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -62.732 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -79.823 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: 98 Temperature: 1.300000 Total energy: -901.949501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.949501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.445072 (E_RNA) where: Base-Base interactions energy: -634.517 where: short stacking energy: -250.713 Base-Backbone interact. energy: -0.824 local terms energy: -274.103614 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 7.496 (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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -817.948770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.948770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.106436 (E_RNA) where: Base-Base interactions energy: -572.974 where: short stacking energy: -248.674 Base-Backbone interact. energy: -1.746 local terms energy: -259.386485 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1336.285686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.285686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.162619 (E_RNA) where: Base-Base interactions energy: -924.179 where: short stacking energy: -380.527 Base-Backbone interact. energy: -1.972 local terms energy: -411.012568 where: bonds (distance) C4'-P energy: -76.574 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -87.405 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -110.740 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1276.778429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.778429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.023986 (E_RNA) where: Base-Base interactions energy: -903.323 where: short stacking energy: -375.998 Base-Backbone interact. energy: 1.353 local terms energy: -376.054256 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -59.191 tors. eta vs tors. theta energy: -106.773 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1206.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.969534 (E_RNA) where: Base-Base interactions energy: -861.674 where: short stacking energy: -354.294 Base-Backbone interact. energy: 0.931 local terms energy: -346.226158 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1161.069470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.069470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.629320 (E_RNA) where: Base-Base interactions energy: -791.326 where: short stacking energy: -332.910 Base-Backbone interact. energy: -0.461 local terms energy: -371.842714 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -76.170 flat angles C4'-P-C4' energy: -76.635 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -97.654 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1100.593390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.593390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.631091 (E_RNA) where: Base-Base interactions energy: -772.511 where: short stacking energy: -323.474 Base-Backbone interact. energy: -1.076 local terms energy: -328.044025 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1113.770115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.657344 (E_RNA) where: Base-Base interactions energy: -785.826 where: short stacking energy: -340.887 Base-Backbone interact. energy: -3.273 local terms energy: -326.557967 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -100.234 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1014.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.216959 (E_RNA) where: Base-Base interactions energy: -704.158 where: short stacking energy: -312.093 Base-Backbone interact. energy: -0.651 local terms energy: -316.408438 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -989.397616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.397616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.954621 (E_RNA) where: Base-Base interactions energy: -693.003 where: short stacking energy: -301.216 Base-Backbone interact. energy: -1.426 local terms energy: -304.525404 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -74.205 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -946.036762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.036762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.955321 (E_RNA) where: Base-Base interactions energy: -659.218 where: short stacking energy: -273.488 Base-Backbone interact. energy: -0.061 local terms energy: -290.675799 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 3.919 (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: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -848.135585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.135585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.678211 (E_RNA) where: Base-Base interactions energy: -604.493 where: short stacking energy: -242.438 Base-Backbone interact. energy: 0.391 local terms energy: -255.576140 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 11.543 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1310.093049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.093049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.388169 (E_RNA) where: Base-Base interactions energy: -933.215 where: short stacking energy: -390.321 Base-Backbone interact. energy: -0.274 local terms energy: -376.899153 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -108.924 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1292.024292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.024292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.631298 (E_RNA) where: Base-Base interactions energy: -913.262 where: short stacking energy: -375.776 Base-Backbone interact. energy: 2.562 local terms energy: -381.931283 where: bonds (distance) C4'-P energy: -66.754 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -79.640 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -108.764 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1178.179158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.179158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.573647 (E_RNA) where: Base-Base interactions energy: -833.648 where: short stacking energy: -332.967 Base-Backbone interact. energy: -0.133 local terms energy: -347.791887 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -93.733 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1165.572281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.572281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.333582 (E_RNA) where: Base-Base interactions energy: -813.367 where: short stacking energy: -354.041 Base-Backbone interact. energy: 1.584 local terms energy: -354.551148 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -103.601 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1118.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.968205 (E_RNA) where: Base-Base interactions energy: -781.102 where: short stacking energy: -329.405 Base-Backbone interact. energy: 1.672 local terms energy: -339.538428 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -96.411 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1072.580445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.580445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.823517 (E_RNA) where: Base-Base interactions energy: -735.339 where: short stacking energy: -325.085 Base-Backbone interact. energy: 0.810 local terms energy: -341.294632 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -73.155 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -91.660 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: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1019.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.779293 (E_RNA) where: Base-Base interactions energy: -722.247 where: short stacking energy: -283.787 Base-Backbone interact. energy: -1.223 local terms energy: -300.309394 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -76.433 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -946.083818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.083818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.326675 (E_RNA) where: Base-Base interactions energy: -651.628 where: short stacking energy: -265.761 Base-Backbone interact. energy: -1.066 local terms energy: -297.632684 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 4.243 (S_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: -895.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.923044 (E_RNA) where: Base-Base interactions energy: -616.220 where: short stacking energy: -247.612 Base-Backbone interact. energy: -2.374 local terms energy: -283.328748 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -868.510139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.221521 (E_RNA) where: Base-Base interactions energy: -620.790 where: short stacking energy: -250.005 Base-Backbone interact. energy: 1.884 local terms energy: -260.315485 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1344.472836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.472836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.076973 (E_RNA) where: Base-Base interactions energy: -944.898 where: short stacking energy: -397.052 Base-Backbone interact. energy: -0.712 local terms energy: -399.466937 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -77.858 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -117.925 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1284.787987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.787987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.383433 (E_RNA) where: Base-Base interactions energy: -892.908 where: short stacking energy: -379.814 Base-Backbone interact. energy: -0.685 local terms energy: -391.790090 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -80.085 flat angles P-C4'-P energy: -62.319 tors. eta vs tors. theta energy: -108.097 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1155.076549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.076549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.910674 (E_RNA) where: Base-Base interactions energy: -790.687 where: short stacking energy: -337.541 Base-Backbone interact. energy: -3.648 local terms energy: -364.575702 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -92.997 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1189.978203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.978203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.121480 (E_RNA) where: Base-Base interactions energy: -826.116 where: short stacking energy: -364.498 Base-Backbone interact. energy: -0.432 local terms energy: -364.573276 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -106.548 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1138.536329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.536329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.175475 (E_RNA) where: Base-Base interactions energy: -795.626 where: short stacking energy: -343.591 Base-Backbone interact. energy: 0.920 local terms energy: -345.469502 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -76.714 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -98.674 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1047.634292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.634292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.595647 (E_RNA) where: Base-Base interactions energy: -736.001 where: short stacking energy: -287.569 Base-Backbone interact. energy: -1.854 local terms energy: -312.740599 where: bonds (distance) C4'-P energy: -64.014 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -83.902 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1057.207319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.207319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.145125 (E_RNA) where: Base-Base interactions energy: -751.453 where: short stacking energy: -311.022 Base-Backbone interact. energy: -1.567 local terms energy: -308.125312 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -89.390 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -968.477945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.477945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.842840 (E_RNA) where: Base-Base interactions energy: -674.764 where: short stacking energy: -262.527 Base-Backbone interact. energy: -0.548 local terms energy: -296.531082 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -69.152 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -901.285860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.055759 (E_RNA) where: Base-Base interactions energy: -609.045 where: short stacking energy: -249.402 Base-Backbone interact. energy: -1.397 local terms energy: -305.613872 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -72.995 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 14.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -814.026244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.660657 (E_RNA) where: Base-Base interactions energy: -576.571 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.996 local terms energy: -252.093116 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 15.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1315.553198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.553198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.568075 (E_RNA) where: Base-Base interactions energy: -937.253 where: short stacking energy: -395.449 Base-Backbone interact. energy: -0.958 local terms energy: -379.357981 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -77.148 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -114.097 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1290.397582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.397582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.151321 (E_RNA) where: Base-Base interactions energy: -897.131 where: short stacking energy: -378.541 Base-Backbone interact. energy: -2.931 local terms energy: -391.089132 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -78.039 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -55.079 tors. eta vs tors. theta energy: -111.692 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1182.397193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.397193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.096577 (E_RNA) where: Base-Base interactions energy: -831.185 where: short stacking energy: -350.016 Base-Backbone interact. energy: -0.084 local terms energy: -351.828074 where: bonds (distance) C4'-P energy: -65.727 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -100.380 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1152.302070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.302070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.309653 (E_RNA) where: Base-Base interactions energy: -813.081 where: short stacking energy: -336.659 Base-Backbone interact. energy: 5.816 local terms energy: -349.044758 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -71.690 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -96.738 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1125.776382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.776382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.197021 (E_RNA) where: Base-Base interactions energy: -776.116 where: short stacking energy: -323.509 Base-Backbone interact. energy: 3.174 local terms energy: -354.255121 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -76.787 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -58.634 tors. eta vs tors. theta energy: -91.435 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1074.003867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.003867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.270921 (E_RNA) where: Base-Base interactions energy: -740.996 where: short stacking energy: -291.084 Base-Backbone interact. energy: 0.528 local terms energy: -338.802529 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -58.060 tors. eta vs tors. theta energy: -86.751 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1074.717152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.717152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.771876 (E_RNA) where: Base-Base interactions energy: -751.005 where: short stacking energy: -311.270 Base-Backbone interact. energy: 1.300 local terms energy: -327.066610 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -949.423306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.423306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.238407 (E_RNA) where: Base-Base interactions energy: -671.018 where: short stacking energy: -256.169 Base-Backbone interact. energy: -1.948 local terms energy: -283.272048 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -70.917 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -883.701170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.701170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.844002 (E_RNA) where: Base-Base interactions energy: -618.681 where: short stacking energy: -242.206 Base-Backbone interact. energy: -0.594 local terms energy: -276.569107 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -70.533 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -796.620514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.620514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.572540 (E_RNA) where: Base-Base interactions energy: -577.089 where: short stacking energy: -232.542 Base-Backbone interact. energy: -0.503 local terms energy: -231.980379 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 12.952 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1319.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.206232 (E_RNA) where: Base-Base interactions energy: -934.471 where: short stacking energy: -382.154 Base-Backbone interact. energy: 0.126 local terms energy: -385.861255 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -110.786 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1283.416506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.416506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.297750 (E_RNA) where: Base-Base interactions energy: -903.462 where: short stacking energy: -375.374 Base-Backbone interact. energy: -0.997 local terms energy: -379.839591 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -111.955 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: 103 Temperature: 1.000000 Total energy: -1175.317846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.317846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.600835 (E_RNA) where: Base-Base interactions energy: -820.015 where: short stacking energy: -342.212 Base-Backbone interact. energy: -1.467 local terms energy: -355.118584 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -104.707 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1135.164838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.164838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.006591 (E_RNA) where: Base-Base interactions energy: -790.225 where: short stacking energy: -331.676 Base-Backbone interact. energy: -0.183 local terms energy: -348.598416 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -90.855 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1127.985132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.985132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.911944 (E_RNA) where: Base-Base interactions energy: -806.332 where: short stacking energy: -339.954 Base-Backbone interact. energy: 0.431 local terms energy: -323.010209 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -96.760 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1059.234547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.234547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.770973 (E_RNA) where: Base-Base interactions energy: -734.059 where: short stacking energy: -316.211 Base-Backbone interact. energy: -0.884 local terms energy: -330.827593 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -91.045 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1087.938208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.938208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.368263 (E_RNA) where: Base-Base interactions energy: -758.777 where: short stacking energy: -315.618 Base-Backbone interact. energy: 4.815 local terms energy: -337.406220 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -87.864 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -920.315528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.315528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.528159 (E_RNA) where: Base-Base interactions energy: -654.149 where: short stacking energy: -276.947 Base-Backbone interact. energy: -0.761 local terms energy: -274.618843 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: 9.213 (S_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: -929.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.916681 (E_RNA) where: Base-Base interactions energy: -649.057 where: short stacking energy: -278.884 Base-Backbone interact. energy: -0.809 local terms energy: -284.050837 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -793.636115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.636115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.522242 (E_RNA) where: Base-Base interactions energy: -567.186 where: short stacking energy: -232.020 Base-Backbone interact. energy: 2.072 local terms energy: -244.408144 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 15.886 (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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1325.106405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.106405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.245391 (E_RNA) where: Base-Base interactions energy: -941.059 where: short stacking energy: -392.725 Base-Backbone interact. energy: -0.031 local terms energy: -385.155323 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -76.300 flat angles P-C4'-P energy: -54.779 tors. eta vs tors. theta energy: -112.517 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1291.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.559401 (E_RNA) where: Base-Base interactions energy: -917.053 where: short stacking energy: -383.067 Base-Backbone interact. energy: -0.980 local terms energy: -374.527077 where: bonds (distance) C4'-P energy: -66.389 bonds (distance) P-C4' energy: -63.012 flat angles C4'-P-C4' energy: -73.693 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -117.336 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1191.636119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.636119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.240472 (E_RNA) where: Base-Base interactions energy: -826.354 where: short stacking energy: -348.344 Base-Backbone interact. energy: -2.777 local terms energy: -363.110246 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -62.723 tors. eta vs tors. theta energy: -104.656 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1153.638998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.638998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.544503 (E_RNA) where: Base-Base interactions energy: -806.861 where: short stacking energy: -322.535 Base-Backbone interact. energy: -1.667 local terms energy: -347.016051 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -81.169 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -90.659 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1105.805200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.805200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.079149 (E_RNA) where: Base-Base interactions energy: -771.478 where: short stacking energy: -321.415 Base-Backbone interact. energy: -0.891 local terms energy: -334.709508 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -83.694 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1025.048598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.048598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.989480 (E_RNA) where: Base-Base interactions energy: -715.482 where: short stacking energy: -299.254 Base-Backbone interact. energy: -0.433 local terms energy: -316.074037 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -92.242 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1084.997257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.997257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.033277 (E_RNA) where: Base-Base interactions energy: -772.618 where: short stacking energy: -318.567 Base-Backbone interact. energy: -0.534 local terms energy: -312.880706 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -50.418 tors. eta vs tors. theta energy: -88.898 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -973.509693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.509693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.706047 (E_RNA) where: Base-Base interactions energy: -691.727 where: short stacking energy: -290.731 Base-Backbone interact. energy: 1.656 local terms energy: -288.634885 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -80.376 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -906.318963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.318963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.032734 (E_RNA) where: Base-Base interactions energy: -633.917 where: short stacking energy: -253.439 Base-Backbone interact. energy: -1.593 local terms energy: -273.522742 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -64.572 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -827.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.293148 (E_RNA) where: Base-Base interactions energy: -556.611 where: short stacking energy: -234.218 Base-Backbone interact. energy: -1.848 local terms energy: -278.834254 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1321.364414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.364414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.779372 (E_RNA) where: Base-Base interactions energy: -943.827 where: short stacking energy: -405.143 Base-Backbone interact. energy: -0.428 local terms energy: -378.524218 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -80.301 flat angles P-C4'-P energy: -61.362 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1293.157638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.157638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.777340 (E_RNA) where: Base-Base interactions energy: -904.914 where: short stacking energy: -386.904 Base-Backbone interact. energy: -1.958 local terms energy: -386.905408 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -76.435 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -116.349 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1192.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.291701 (E_RNA) where: Base-Base interactions energy: -830.699 where: short stacking energy: -351.528 Base-Backbone interact. energy: -1.341 local terms energy: -362.251370 where: bonds (distance) C4'-P energy: -75.286 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -98.017 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1127.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.389717 (E_RNA) where: Base-Base interactions energy: -777.703 where: short stacking energy: -337.156 Base-Backbone interact. energy: 0.242 local terms energy: -352.929282 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -94.972 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1107.037471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.037471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.146167 (E_RNA) where: Base-Base interactions energy: -763.907 where: short stacking energy: -316.612 Base-Backbone interact. energy: 1.404 local terms energy: -345.643048 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -96.641 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1095.098693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.098693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.099699 (E_RNA) where: Base-Base interactions energy: -786.072 where: short stacking energy: -322.372 Base-Backbone interact. energy: -0.740 local terms energy: -309.288247 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -84.555 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1020.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.454110 (E_RNA) where: Base-Base interactions energy: -711.587 where: short stacking energy: -305.063 Base-Backbone interact. energy: -0.590 local terms energy: -315.276939 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -954.383938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.383938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.670186 (E_RNA) where: Base-Base interactions energy: -658.932 where: short stacking energy: -282.843 Base-Backbone interact. energy: 1.459 local terms energy: -301.196498 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -910.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.658967 (E_RNA) where: Base-Base interactions energy: -619.697 where: short stacking energy: -257.500 Base-Backbone interact. energy: -1.143 local terms energy: -298.819601 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -826.175614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.175614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.467182 (E_RNA) where: Base-Base interactions energy: -581.462 where: short stacking energy: -226.113 Base-Backbone interact. energy: -0.150 local terms energy: -262.855160 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 18.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1326.467825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.467825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.924948 (E_RNA) where: Base-Base interactions energy: -934.389 where: short stacking energy: -380.190 Base-Backbone interact. energy: -0.539 local terms energy: -391.996852 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -83.411 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -111.888 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1281.564351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.564351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.187204 (E_RNA) where: Base-Base interactions energy: -901.550 where: short stacking energy: -367.843 Base-Backbone interact. energy: -1.611 local terms energy: -379.025864 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -85.824 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -108.577 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1190.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.881908 (E_RNA) where: Base-Base interactions energy: -836.983 where: short stacking energy: -352.616 Base-Backbone interact. energy: -1.481 local terms energy: -352.417463 where: bonds (distance) C4'-P energy: -70.438 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1127.694510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.694510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.473635 (E_RNA) where: Base-Base interactions energy: -789.871 where: short stacking energy: -315.816 Base-Backbone interact. energy: -2.944 local terms energy: -337.658699 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -81.392 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1123.641914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.641914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.698833 (E_RNA) where: Base-Base interactions energy: -791.697 where: short stacking energy: -321.440 Base-Backbone interact. energy: 3.478 local terms energy: -336.479311 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -87.634 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1055.709421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.709421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.243533 (E_RNA) where: Base-Base interactions energy: -737.769 where: short stacking energy: -309.645 Base-Backbone interact. energy: -1.811 local terms energy: -318.663766 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1013.325256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.325256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.185373 (E_RNA) where: Base-Base interactions energy: -722.453 where: short stacking energy: -298.539 Base-Backbone interact. energy: 2.837 local terms energy: -299.569070 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -78.193 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -950.186533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.186533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.532513 (E_RNA) where: Base-Base interactions energy: -655.847 where: short stacking energy: -264.172 Base-Backbone interact. energy: -1.692 local terms energy: -295.993143 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -75.414 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -961.916074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.916074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.611659 (E_RNA) where: Base-Base interactions energy: -655.381 where: short stacking energy: -256.078 Base-Backbone interact. energy: 3.511 local terms energy: -315.740888 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -84.689 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -799.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.938527 (E_RNA) where: Base-Base interactions energy: -569.707 where: short stacking energy: -228.790 Base-Backbone interact. energy: -1.670 local terms energy: -242.561482 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1318.025576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.025576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.262968 (E_RNA) where: Base-Base interactions energy: -936.358 where: short stacking energy: -382.565 Base-Backbone interact. energy: -2.353 local terms energy: -379.552070 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -57.403 tors. eta vs tors. theta energy: -113.275 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1291.005541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.005541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.383943 (E_RNA) where: Base-Base interactions energy: -903.684 where: short stacking energy: -369.604 Base-Backbone interact. energy: -0.341 local terms energy: -387.358339 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -59.687 tors. eta vs tors. theta energy: -112.539 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1184.095658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.095658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.016686 (E_RNA) where: Base-Base interactions energy: -819.565 where: short stacking energy: -346.386 Base-Backbone interact. energy: -0.066 local terms energy: -365.385985 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -73.200 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -101.035 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1152.867669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.867669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.811565 (E_RNA) where: Base-Base interactions energy: -814.710 where: short stacking energy: -351.168 Base-Backbone interact. energy: -0.990 local terms energy: -338.111968 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -100.143 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1084.539028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.539028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.445251 (E_RNA) where: Base-Base interactions energy: -757.231 where: short stacking energy: -330.582 Base-Backbone interact. energy: -0.562 local terms energy: -331.652758 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -92.779 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1086.292267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.292267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.268122 (E_RNA) where: Base-Base interactions energy: -788.328 where: short stacking energy: -323.643 Base-Backbone interact. energy: -2.222 local terms energy: -298.717452 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -82.735 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -994.690234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.690234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.298123 (E_RNA) where: Base-Base interactions energy: -686.416 where: short stacking energy: -276.770 Base-Backbone interact. energy: -2.063 local terms energy: -311.819139 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -976.337546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.337546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.375893 (E_RNA) where: Base-Base interactions energy: -663.933 where: short stacking energy: -263.836 Base-Backbone interact. energy: -1.874 local terms energy: -312.568749 where: bonds (distance) C4'-P energy: -67.094 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -884.738283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.738283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.708095 (E_RNA) where: Base-Base interactions energy: -622.911 where: short stacking energy: -250.474 Base-Backbone interact. energy: -0.395 local terms energy: -270.402029 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -79.644 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -846.934118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.934118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.589394 (E_RNA) where: Base-Base interactions energy: -597.277 where: short stacking energy: -245.401 Base-Backbone interact. energy: -0.654 local terms energy: -259.658541 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -67.539 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1323.523349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.523349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.459814 (E_RNA) where: Base-Base interactions energy: -912.430 where: short stacking energy: -369.458 Base-Backbone interact. energy: -0.248 local terms energy: -411.782511 where: bonds (distance) C4'-P energy: -80.173 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -86.080 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -113.933 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1292.839826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.839826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.108042 (E_RNA) where: Base-Base interactions energy: -911.630 where: short stacking energy: -382.766 Base-Backbone interact. energy: -0.560 local terms energy: -381.917694 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -73.909 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1166.410634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.410634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.940004 (E_RNA) where: Base-Base interactions energy: -815.452 where: short stacking energy: -352.247 Base-Backbone interact. energy: -1.675 local terms energy: -350.813345 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -100.929 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1161.330537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.330537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.940170 (E_RNA) where: Base-Base interactions energy: -819.506 where: short stacking energy: -343.006 Base-Backbone interact. energy: -1.724 local terms energy: -340.710797 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -95.132 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1093.961481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.961481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.080807 (E_RNA) where: Base-Base interactions energy: -769.248 where: short stacking energy: -317.162 Base-Backbone interact. energy: 1.062 local terms energy: -328.894775 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -96.393 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1058.797879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.797879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.327828 (E_RNA) where: Base-Base interactions energy: -754.241 where: short stacking energy: -312.814 Base-Backbone interact. energy: 3.126 local terms energy: -310.212695 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -999.013067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.013067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.162045 (E_RNA) where: Base-Base interactions energy: -708.279 where: short stacking energy: -297.607 Base-Backbone interact. energy: 1.336 local terms energy: -297.218991 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -78.489 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -971.525413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.525413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.913866 (E_RNA) where: Base-Base interactions energy: -676.070 where: short stacking energy: -275.868 Base-Backbone interact. energy: -0.812 local terms energy: -303.031400 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -61.341 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -929.842134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.842134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.777251 (E_RNA) where: Base-Base interactions energy: -633.694 where: short stacking energy: -271.666 Base-Backbone interact. energy: -0.169 local terms energy: -301.913753 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -863.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.020675 (E_RNA) where: Base-Base interactions energy: -598.056 where: short stacking energy: -246.738 Base-Backbone interact. energy: 1.398 local terms energy: -278.363402 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 11.883 (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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1330.378459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.378459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.243907 (E_RNA) where: Base-Base interactions energy: -928.404 where: short stacking energy: -382.794 Base-Backbone interact. energy: -1.057 local terms energy: -401.782794 where: bonds (distance) C4'-P energy: -74.525 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -63.664 tors. eta vs tors. theta energy: -111.266 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1295.626502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.626502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.253304 (E_RNA) where: Base-Base interactions energy: -912.065 where: short stacking energy: -370.123 Base-Backbone interact. energy: -0.166 local terms energy: -384.021921 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -78.784 flat angles C4'-P-C4' energy: -75.845 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -107.013 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1152.642576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.642576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.037663 (E_RNA) where: Base-Base interactions energy: -815.478 where: short stacking energy: -328.657 Base-Backbone interact. energy: -0.478 local terms energy: -338.081311 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1178.574696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.574696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.014160 (E_RNA) where: Base-Base interactions energy: -835.299 where: short stacking energy: -340.309 Base-Backbone interact. energy: 0.778 local terms energy: -344.493501 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -72.898 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -101.162 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1112.947401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.947401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.874759 (E_RNA) where: Base-Base interactions energy: -787.209 where: short stacking energy: -317.093 Base-Backbone interact. energy: 1.148 local terms energy: -331.813463 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -94.637 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1034.452421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.452421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.342656 (E_RNA) where: Base-Base interactions energy: -736.500 where: short stacking energy: -299.489 Base-Backbone interact. energy: -1.602 local terms energy: -297.240272 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1013.130646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.130646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.642281 (E_RNA) where: Base-Base interactions energy: -710.309 where: short stacking energy: -286.994 Base-Backbone interact. energy: -0.483 local terms energy: -303.850328 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -82.253 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -978.696950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.696950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.604848 (E_RNA) where: Base-Base interactions energy: -696.623 where: short stacking energy: -280.885 Base-Backbone interact. energy: -0.970 local terms energy: -286.011806 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -78.123 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -941.468560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.468560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.941823 (E_RNA) where: Base-Base interactions energy: -651.665 where: short stacking energy: -262.344 Base-Backbone interact. energy: -0.906 local terms energy: -295.370716 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -840.470564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.470564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.612968 (E_RNA) where: Base-Base interactions energy: -584.606 where: short stacking energy: -250.692 Base-Backbone interact. energy: 1.282 local terms energy: -272.288976 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1315.261984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.494778 (E_RNA) where: Base-Base interactions energy: -925.568 where: short stacking energy: -379.512 Base-Backbone interact. energy: 3.355 local terms energy: -394.282094 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -83.212 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -109.138 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1306.421509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.421509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.403931 (E_RNA) where: Base-Base interactions energy: -914.650 where: short stacking energy: -390.229 Base-Backbone interact. energy: -2.471 local terms energy: -390.282588 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -76.878 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -116.355 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1205.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.296254 (E_RNA) where: Base-Base interactions energy: -853.317 where: short stacking energy: -347.440 Base-Backbone interact. energy: 0.196 local terms energy: -353.175782 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -93.562 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1134.152000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.152000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.462350 (E_RNA) where: Base-Base interactions energy: -795.438 where: short stacking energy: -338.352 Base-Backbone interact. energy: -1.926 local terms energy: -338.098074 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -74.337 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -95.369 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1101.103188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.103188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.771971 (E_RNA) where: Base-Base interactions energy: -782.426 where: short stacking energy: -328.200 Base-Backbone interact. energy: -2.236 local terms energy: -321.109885 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1064.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.297387 (E_RNA) where: Base-Base interactions energy: -758.564 where: short stacking energy: -297.893 Base-Backbone interact. energy: 0.288 local terms energy: -310.021527 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -78.759 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -988.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.382799 (E_RNA) where: Base-Base interactions energy: -671.648 where: short stacking energy: -286.313 Base-Backbone interact. energy: -3.138 local terms energy: -323.597320 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1000.731816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.731816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.954792 (E_RNA) where: Base-Base interactions energy: -700.883 where: short stacking energy: -295.508 Base-Backbone interact. energy: -1.330 local terms energy: -305.742085 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -938.333549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.333549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.788972 (E_RNA) where: Base-Base interactions energy: -661.037 where: short stacking energy: -277.073 Base-Backbone interact. energy: -1.736 local terms energy: -280.015764 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -803.753682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.753682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.247087 (E_RNA) where: Base-Base interactions energy: -546.476 where: short stacking energy: -216.958 Base-Backbone interact. energy: -1.096 local terms energy: -273.675431 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -66.632 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -58.512 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1325.122404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.122404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.569767 (E_RNA) where: Base-Base interactions energy: -929.014 where: short stacking energy: -392.888 Base-Backbone interact. energy: -1.585 local terms energy: -394.970705 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -81.781 flat angles P-C4'-P energy: -56.600 tors. eta vs tors. theta energy: -114.536 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1284.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.042150 (E_RNA) where: Base-Base interactions energy: -900.540 where: short stacking energy: -372.019 Base-Backbone interact. energy: -0.470 local terms energy: -384.032515 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -73.936 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -107.871 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1193.949297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.949297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.814660 (E_RNA) where: Base-Base interactions energy: -828.925 where: short stacking energy: -342.235 Base-Backbone interact. energy: -1.370 local terms energy: -364.520133 where: bonds (distance) C4'-P energy: -67.605 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -79.338 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -100.417 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1143.722997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.722997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.321683 (E_RNA) where: Base-Base interactions energy: -817.507 where: short stacking energy: -340.433 Base-Backbone interact. energy: -1.587 local terms energy: -327.228217 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -92.678 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1085.048340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.048340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.150658 (E_RNA) where: Base-Base interactions energy: -760.304 where: short stacking energy: -318.777 Base-Backbone interact. energy: 3.011 local terms energy: -329.857988 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -86.620 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: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1047.475305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.475305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.117748 (E_RNA) where: Base-Base interactions energy: -721.592 where: short stacking energy: -291.653 Base-Backbone interact. energy: -2.229 local terms energy: -329.297129 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: 5.642 (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: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -984.738378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.738378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.971841 (E_RNA) where: Base-Base interactions energy: -673.231 where: short stacking energy: -277.020 Base-Backbone interact. energy: -1.516 local terms energy: -316.225138 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 6.233 (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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -973.385562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.385562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.652723 (E_RNA) where: Base-Base interactions energy: -691.935 where: short stacking energy: -294.920 Base-Backbone interact. energy: -1.344 local terms energy: -288.374348 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: 8.267 (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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -941.087689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.087689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.778344 (E_RNA) where: Base-Base interactions energy: -656.501 where: short stacking energy: -267.744 Base-Backbone interact. energy: -1.202 local terms energy: -289.076189 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -81.730 Dist. restrs. and SS energy: 5.691 (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: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -831.918437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.918437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.233486 (E_RNA) where: Base-Base interactions energy: -583.732 where: short stacking energy: -256.773 Base-Backbone interact. energy: -1.027 local terms energy: -261.474205 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: 14.315 (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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1321.688678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.688678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.281321 (E_RNA) where: Base-Base interactions energy: -928.637 where: short stacking energy: -384.800 Base-Backbone interact. energy: -1.764 local terms energy: -391.880277 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -76.490 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -114.077 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1266.444877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.444877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.407391 (E_RNA) where: Base-Base interactions energy: -897.576 where: short stacking energy: -359.100 Base-Backbone interact. energy: -0.883 local terms energy: -368.948651 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -113.558 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1189.464211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.464211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.577902 (E_RNA) where: Base-Base interactions energy: -830.215 where: short stacking energy: -363.572 Base-Backbone interact. energy: -1.396 local terms energy: -358.967579 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -94.784 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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1146.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.878546 (E_RNA) where: Base-Base interactions energy: -792.838 where: short stacking energy: -355.469 Base-Backbone interact. energy: 5.786 local terms energy: -363.826645 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -69.329 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -55.683 tors. eta vs tors. theta energy: -99.920 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1111.030419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.030419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.377935 (E_RNA) where: Base-Base interactions energy: -781.576 where: short stacking energy: -326.496 Base-Backbone interact. energy: 0.895 local terms energy: -331.697731 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -88.601 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1061.545815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.545815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.526491 (E_RNA) where: Base-Base interactions energy: -749.113 where: short stacking energy: -331.034 Base-Backbone interact. energy: -0.546 local terms energy: -313.868416 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -94.353 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -967.707153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.707153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.621238 (E_RNA) where: Base-Base interactions energy: -666.167 where: short stacking energy: -291.276 Base-Backbone interact. energy: -1.623 local terms energy: -311.830513 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -76.752 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -985.752266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.752266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.408847 (E_RNA) where: Base-Base interactions energy: -684.128 where: short stacking energy: -292.808 Base-Backbone interact. energy: 0.460 local terms energy: -307.740068 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -922.374276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.374276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.249021 (E_RNA) where: Base-Base interactions energy: -633.280 where: short stacking energy: -257.584 Base-Backbone interact. energy: 0.327 local terms energy: -291.296062 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -78.847 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -810.222350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.222350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.974798 (E_RNA) where: Base-Base interactions energy: -577.561 where: short stacking energy: -224.003 Base-Backbone interact. energy: -0.964 local terms energy: -247.449534 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 15.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1339.600848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.600848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.816906 (E_RNA) where: Base-Base interactions energy: -950.277 where: short stacking energy: -391.422 Base-Backbone interact. energy: -1.531 local terms energy: -388.008494 where: bonds (distance) C4'-P energy: -72.150 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -112.391 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1293.186147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.186147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.916080 (E_RNA) where: Base-Base interactions energy: -893.520 where: short stacking energy: -370.977 Base-Backbone interact. energy: -1.531 local terms energy: -398.865131 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -69.085 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -58.884 tors. eta vs tors. theta energy: -110.375 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1198.058017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.058017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.517936 (E_RNA) where: Base-Base interactions energy: -831.587 where: short stacking energy: -338.197 Base-Backbone interact. energy: 2.172 local terms energy: -369.102942 where: bonds (distance) C4'-P energy: -68.366 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -53.531 tors. eta vs tors. theta energy: -104.860 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1128.145747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.145747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.073366 (E_RNA) where: Base-Base interactions energy: -791.796 where: short stacking energy: -329.458 Base-Backbone interact. energy: -0.209 local terms energy: -337.068461 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1117.975199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.975199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.653002 (E_RNA) where: Base-Base interactions energy: -791.883 where: short stacking energy: -333.865 Base-Backbone interact. energy: 1.997 local terms energy: -334.766504 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -90.461 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1079.987561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.987561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.903092 (E_RNA) where: Base-Base interactions energy: -742.119 where: short stacking energy: -321.579 Base-Backbone interact. energy: 0.360 local terms energy: -340.143748 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -91.683 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -973.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.642309 (E_RNA) where: Base-Base interactions energy: -681.905 where: short stacking energy: -261.566 Base-Backbone interact. energy: 1.712 local terms energy: -298.449998 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: 4.988 (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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1004.056736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.056736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.607949 (E_RNA) where: Base-Base interactions energy: -706.479 where: short stacking energy: -289.319 Base-Backbone interact. energy: -0.308 local terms energy: -304.821507 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -894.332040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.332040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.414642 (E_RNA) where: Base-Base interactions energy: -605.878 where: short stacking energy: -236.945 Base-Backbone interact. energy: -1.899 local terms energy: -290.637347 where: bonds (distance) C4'-P energy: -65.138 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -67.631 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -60.857 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -849.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.920968 (E_RNA) where: Base-Base interactions energy: -587.044 where: short stacking energy: -239.768 Base-Backbone interact. energy: -1.742 local terms energy: -269.135016 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 8.299 (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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1303.273705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.273705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.688454 (E_RNA) where: Base-Base interactions energy: -947.068 where: short stacking energy: -387.561 Base-Backbone interact. energy: -1.379 local terms energy: -355.240719 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -104.535 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1303.448671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.448671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.074809 (E_RNA) where: Base-Base interactions energy: -914.123 where: short stacking energy: -380.001 Base-Backbone interact. energy: -1.520 local terms energy: -388.431818 where: bonds (distance) C4'-P energy: -63.293 bonds (distance) P-C4' energy: -75.759 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -115.434 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1205.681311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.681311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.663636 (E_RNA) where: Base-Base interactions energy: -851.531 where: short stacking energy: -369.811 Base-Backbone interact. energy: -2.447 local terms energy: -352.686168 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -80.351 flat angles P-C4'-P energy: -58.624 tors. eta vs tors. theta energy: -96.467 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1169.514014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.514014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.168888 (E_RNA) where: Base-Base interactions energy: -803.916 where: short stacking energy: -329.783 Base-Backbone interact. energy: -0.859 local terms energy: -365.393816 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -61.177 tors. eta vs tors. theta energy: -101.408 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1116.312662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.312662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.264047 (E_RNA) where: Base-Base interactions energy: -777.198 where: short stacking energy: -322.704 Base-Backbone interact. energy: -3.058 local terms energy: -339.008219 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -76.846 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -93.861 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1093.963032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.963032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.693928 (E_RNA) where: Base-Base interactions energy: -773.652 where: short stacking energy: -326.065 Base-Backbone interact. energy: -0.533 local terms energy: -322.509204 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -90.174 Dist. restrs. and SS energy: 2.731 (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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1023.674781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.674781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.259985 (E_RNA) where: Base-Base interactions energy: -739.352 where: short stacking energy: -307.927 Base-Backbone interact. energy: -0.771 local terms energy: -291.137444 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -86.936 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -936.596371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.596371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.101658 (E_RNA) where: Base-Base interactions energy: -644.558 where: short stacking energy: -278.350 Base-Backbone interact. energy: 0.497 local terms energy: -302.040770 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 9.505 (S_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: 114 Temperature: 1.300000 Total energy: -914.772777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.772777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.594948 (E_RNA) where: Base-Base interactions energy: -620.841 where: short stacking energy: -250.875 Base-Backbone interact. energy: 0.204 local terms energy: -298.958571 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -849.544655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.544655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.070003 (E_RNA) where: Base-Base interactions energy: -602.555 where: short stacking energy: -258.913 Base-Backbone interact. energy: -0.188 local terms energy: -259.326236 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -63.240 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 12.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1316.422314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.422314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.962964 (E_RNA) where: Base-Base interactions energy: -931.406 where: short stacking energy: -385.451 Base-Backbone interact. energy: -0.851 local terms energy: -384.706125 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -80.211 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -102.919 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1314.095606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.095606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.840432 (E_RNA) where: Base-Base interactions energy: -921.487 where: short stacking energy: -386.288 Base-Backbone interact. energy: -1.975 local terms energy: -391.378067 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -117.231 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1190.673811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.673811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.452991 (E_RNA) where: Base-Base interactions energy: -839.304 where: short stacking energy: -346.987 Base-Backbone interact. energy: -1.640 local terms energy: -350.509016 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -101.237 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1143.098547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.098547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.430686 (E_RNA) where: Base-Base interactions energy: -799.842 where: short stacking energy: -337.961 Base-Backbone interact. energy: -2.583 local terms energy: -344.004999 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -101.004 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1142.049111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.049111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.578758 (E_RNA) where: Base-Base interactions energy: -811.027 where: short stacking energy: -313.303 Base-Backbone interact. energy: 4.399 local terms energy: -335.950036 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -96.005 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1047.397626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.319295 (E_RNA) where: Base-Base interactions energy: -738.079 where: short stacking energy: -308.467 Base-Backbone interact. energy: 3.618 local terms energy: -323.857987 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1065.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.703681 (E_RNA) where: Base-Base interactions energy: -748.762 where: short stacking energy: -319.899 Base-Backbone interact. energy: -0.787 local terms energy: -317.154783 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -66.606 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -932.346681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.346681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.526481 (E_RNA) where: Base-Base interactions energy: -644.221 where: short stacking energy: -262.414 Base-Backbone interact. energy: -0.129 local terms energy: -292.176412 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -67.129 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -932.860046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.860046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.848495 (E_RNA) where: Base-Base interactions energy: -633.861 where: short stacking energy: -268.561 Base-Backbone interact. energy: -1.735 local terms energy: -312.252668 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -847.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.506157 (E_RNA) where: Base-Base interactions energy: -593.695 where: short stacking energy: -233.814 Base-Backbone interact. energy: -0.981 local terms energy: -267.830044 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -58.452 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1325.133612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.133612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.221905 (E_RNA) where: Base-Base interactions energy: -939.359 where: short stacking energy: -401.344 Base-Backbone interact. energy: 1.701 local terms energy: -388.563882 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -78.601 flat angles C4'-P-C4' energy: -71.367 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -116.115 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1266.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.517974 (E_RNA) where: Base-Base interactions energy: -891.229 where: short stacking energy: -346.484 Base-Backbone interact. energy: -1.463 local terms energy: -377.825972 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -111.427 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1189.184634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.184634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.539242 (E_RNA) where: Base-Base interactions energy: -831.201 where: short stacking energy: -349.072 Base-Backbone interact. energy: -0.780 local terms energy: -357.558103 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -63.267 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -103.142 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1163.432354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.432354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.324722 (E_RNA) where: Base-Base interactions energy: -816.065 where: short stacking energy: -353.925 Base-Backbone interact. energy: 2.282 local terms energy: -352.542267 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -80.637 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -100.333 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1140.408752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.408752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.571929 (E_RNA) where: Base-Base interactions energy: -802.364 where: short stacking energy: -333.391 Base-Backbone interact. energy: -1.380 local terms energy: -337.827720 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -51.151 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1002.904496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.904496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.906907 (E_RNA) where: Base-Base interactions energy: -702.989 where: short stacking energy: -296.977 Base-Backbone interact. energy: -0.729 local terms energy: -311.188143 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -79.221 flat angles P-C4'-P energy: -48.691 tors. eta vs tors. theta energy: -74.879 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1082.418329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.418329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.009412 (E_RNA) where: Base-Base interactions energy: -766.151 where: short stacking energy: -314.261 Base-Backbone interact. energy: -0.344 local terms energy: -316.514902 where: bonds (distance) C4'-P energy: -65.409 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -86.393 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -968.735897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.735897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.647155 (E_RNA) where: Base-Base interactions energy: -672.074 where: short stacking energy: -267.311 Base-Backbone interact. energy: 3.988 local terms energy: -304.561073 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -72.439 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -80.125 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -937.000369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.000369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.626967 (E_RNA) where: Base-Base interactions energy: -661.814 where: short stacking energy: -284.922 Base-Backbone interact. energy: -0.814 local terms energy: -283.998969 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -72.496 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -832.878949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.878949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.654008 (E_RNA) where: Base-Base interactions energy: -586.630 where: short stacking energy: -238.371 Base-Backbone interact. energy: 2.801 local terms energy: -262.825069 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 13.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1330.121561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.121561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.638126 (E_RNA) where: Base-Base interactions energy: -941.709 where: short stacking energy: -391.180 Base-Backbone interact. energy: -1.224 local terms energy: -387.705105 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1292.441678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.441678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.133527 (E_RNA) where: Base-Base interactions energy: -911.151 where: short stacking energy: -381.398 Base-Backbone interact. energy: -1.753 local terms energy: -380.229922 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -115.192 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1186.774851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.490607 (E_RNA) where: Base-Base interactions energy: -821.340 where: short stacking energy: -339.970 Base-Backbone interact. energy: -1.677 local terms energy: -364.474233 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -100.859 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1182.281534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.281534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.635931 (E_RNA) where: Base-Base interactions energy: -837.084 where: short stacking energy: -343.872 Base-Backbone interact. energy: 0.515 local terms energy: -346.066196 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -98.777 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1134.891349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.891349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.269775 (E_RNA) where: Base-Base interactions energy: -809.490 where: short stacking energy: -324.793 Base-Backbone interact. energy: -2.088 local terms energy: -326.691585 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -91.876 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1076.686647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.686647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.429304 (E_RNA) where: Base-Base interactions energy: -757.813 where: short stacking energy: -317.942 Base-Backbone interact. energy: 2.215 local terms energy: -322.830769 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -88.445 Dist. restrs. and SS energy: 1.743 (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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1027.760783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.760783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.441790 (E_RNA) where: Base-Base interactions energy: -715.881 where: short stacking energy: -305.407 Base-Backbone interact. energy: 0.350 local terms energy: -319.911013 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: 7.681 (S_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: 117 Temperature: 1.250000 Total energy: -998.561531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.561531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.897503 (E_RNA) where: Base-Base interactions energy: -675.150 where: short stacking energy: -289.977 Base-Backbone interact. energy: -1.425 local terms energy: -332.322504 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: 10.336 (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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -918.588221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.588221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.238464 (E_RNA) where: Base-Base interactions energy: -626.901 where: short stacking energy: -253.610 Base-Backbone interact. energy: -1.176 local terms energy: -299.160679 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -841.553140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.553140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.087035 (E_RNA) where: Base-Base interactions energy: -603.291 where: short stacking energy: -237.418 Base-Backbone interact. energy: -0.183 local terms energy: -249.612957 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 11.534 (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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1319.619760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.619760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.958470 (E_RNA) where: Base-Base interactions energy: -925.732 where: short stacking energy: -374.950 Base-Backbone interact. energy: -3.205 local terms energy: -392.021028 where: bonds (distance) C4'-P energy: -68.197 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -77.757 flat angles P-C4'-P energy: -60.782 tors. eta vs tors. theta energy: -114.288 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1288.972945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.972945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.039045 (E_RNA) where: Base-Base interactions energy: -901.647 where: short stacking energy: -369.828 Base-Backbone interact. energy: -3.084 local terms energy: -385.308857 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -109.823 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1195.400825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.400825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.803205 (E_RNA) where: Base-Base interactions energy: -857.625 where: short stacking energy: -351.325 Base-Backbone interact. energy: -1.359 local terms energy: -336.819107 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -71.552 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -93.632 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1176.411862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.411862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.791023 (E_RNA) where: Base-Base interactions energy: -821.030 where: short stacking energy: -355.913 Base-Backbone interact. energy: -1.163 local terms energy: -354.598508 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -74.123 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -99.277 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1123.917628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.917628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.307749 (E_RNA) where: Base-Base interactions energy: -763.226 where: short stacking energy: -330.378 Base-Backbone interact. energy: -1.192 local terms energy: -361.890559 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -106.416 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1087.609628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.609628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.888949 (E_RNA) where: Base-Base interactions energy: -759.401 where: short stacking energy: -324.138 Base-Backbone interact. energy: 0.431 local terms energy: -332.919386 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1004.541716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.541716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.755906 (E_RNA) where: Base-Base interactions energy: -697.099 where: short stacking energy: -310.566 Base-Backbone interact. energy: 0.231 local terms energy: -315.888111 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -986.076204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.076204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.724734 (E_RNA) where: Base-Base interactions energy: -690.458 where: short stacking energy: -271.462 Base-Backbone interact. energy: -2.240 local terms energy: -298.026885 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: 4.649 (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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -847.524284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.524284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.393648 (E_RNA) where: Base-Base interactions energy: -597.588 where: short stacking energy: -236.495 Base-Backbone interact. energy: -0.495 local terms energy: -258.310165 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 8.869 (S_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: 118 Temperature: 1.350000 Total energy: -860.018172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.018172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.063286 (E_RNA) where: Base-Base interactions energy: -604.717 where: short stacking energy: -243.332 Base-Backbone interact. energy: -0.484 local terms energy: -263.862128 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1336.189700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.189700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.893267 (E_RNA) where: Base-Base interactions energy: -941.949 where: short stacking energy: -403.595 Base-Backbone interact. energy: -0.412 local terms energy: -394.532171 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -62.988 tors. eta vs tors. theta energy: -120.905 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1292.755705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.755705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.569115 (E_RNA) where: Base-Base interactions energy: -913.321 where: short stacking energy: -376.071 Base-Backbone interact. energy: -0.637 local terms energy: -379.611234 where: bonds (distance) C4'-P energy: -63.392 bonds (distance) P-C4' energy: -74.221 flat angles C4'-P-C4' energy: -80.941 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -114.358 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1179.295560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.295560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.767874 (E_RNA) where: Base-Base interactions energy: -820.147 where: short stacking energy: -347.500 Base-Backbone interact. energy: -1.066 local terms energy: -360.554626 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -75.299 flat angles P-C4'-P energy: -57.466 tors. eta vs tors. theta energy: -99.858 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1181.193340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.193340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.976968 (E_RNA) where: Base-Base interactions energy: -831.977 where: short stacking energy: -344.111 Base-Backbone interact. energy: -1.431 local terms energy: -348.569390 where: bonds (distance) C4'-P energy: -67.047 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -97.783 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1116.381775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.381775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.282291 (E_RNA) where: Base-Base interactions energy: -765.534 where: short stacking energy: -337.264 Base-Backbone interact. energy: -2.085 local terms energy: -349.663370 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -79.968 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -96.988 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1064.128292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.128292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.313247 (E_RNA) where: Base-Base interactions energy: -728.614 where: short stacking energy: -304.084 Base-Backbone interact. energy: 4.078 local terms energy: -343.777469 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -87.672 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1051.105340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.105340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.195479 (E_RNA) where: Base-Base interactions energy: -741.392 where: short stacking energy: -328.227 Base-Backbone interact. energy: -2.426 local terms energy: -318.377184 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -91.104 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -996.500170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.500170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.713197 (E_RNA) where: Base-Base interactions energy: -690.447 where: short stacking energy: -281.832 Base-Backbone interact. energy: -2.137 local terms energy: -311.128498 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -78.962 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -887.143123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.143123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.221447 (E_RNA) where: Base-Base interactions energy: -631.111 where: short stacking energy: -258.311 Base-Backbone interact. energy: 2.612 local terms energy: -264.723012 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -881.259901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.259901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.074964 (E_RNA) where: Base-Base interactions energy: -628.939 where: short stacking energy: -249.823 Base-Backbone interact. energy: -2.053 local terms energy: -258.083472 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -66.668 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: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1334.350613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.350613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.100978 (E_RNA) where: Base-Base interactions energy: -944.234 where: short stacking energy: -401.142 Base-Backbone interact. energy: 2.635 local terms energy: -393.501133 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -79.027 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -53.829 tors. eta vs tors. theta energy: -114.136 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1299.409961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.409961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.643409 (E_RNA) where: Base-Base interactions energy: -923.921 where: short stacking energy: -385.695 Base-Backbone interact. energy: -0.803 local terms energy: -376.919187 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -115.690 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1201.037224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.037224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.989090 (E_RNA) where: Base-Base interactions energy: -836.545 where: short stacking energy: -361.551 Base-Backbone interact. energy: 1.819 local terms energy: -367.263408 where: bonds (distance) C4'-P energy: -71.458 bonds (distance) P-C4' energy: -70.442 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -104.586 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1160.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.885094 (E_RNA) where: Base-Base interactions energy: -802.736 where: short stacking energy: -333.564 Base-Backbone interact. energy: -0.593 local terms energy: -357.555962 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -76.777 flat angles C4'-P-C4' energy: -70.222 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -94.183 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: 120 Temperature: 1.100000 Total energy: -1125.031301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.031301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.648588 (E_RNA) where: Base-Base interactions energy: -774.906 where: short stacking energy: -325.512 Base-Backbone interact. energy: -3.545 local terms energy: -348.197573 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -90.108 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1055.227260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.227260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.225763 (E_RNA) where: Base-Base interactions energy: -745.167 where: short stacking energy: -321.873 Base-Backbone interact. energy: 1.633 local terms energy: -316.691966 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1011.620275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.620275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.906869 (E_RNA) where: Base-Base interactions energy: -706.296 where: short stacking energy: -287.887 Base-Backbone interact. energy: -0.087 local terms energy: -314.524056 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -68.764 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -975.500412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.500412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.925028 (E_RNA) where: Base-Base interactions energy: -692.690 where: short stacking energy: -278.415 Base-Backbone interact. energy: 1.861 local terms energy: -292.096658 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -81.701 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -876.464476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.464476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.898999 (E_RNA) where: Base-Base interactions energy: -603.766 where: short stacking energy: -270.422 Base-Backbone interact. energy: 0.114 local terms energy: -285.247037 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -70.529 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: 12.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -904.057663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.057663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.727273 (E_RNA) where: Base-Base interactions energy: -635.785 where: short stacking energy: -260.155 Base-Backbone interact. energy: 2.172 local terms energy: -281.114513 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -78.088 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1319.805223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.805223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.881181 (E_RNA) where: Base-Base interactions energy: -932.686 where: short stacking energy: -372.314 Base-Backbone interact. energy: -1.878 local terms energy: -386.317632 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -61.211 tors. eta vs tors. theta energy: -113.882 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1281.711388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.711388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.772829 (E_RNA) where: Base-Base interactions energy: -891.539 where: short stacking energy: -376.446 Base-Backbone interact. energy: -1.311 local terms energy: -389.923413 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -66.196 flat angles C4'-P-C4' energy: -83.947 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -111.911 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1189.544669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.544669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.518362 (E_RNA) where: Base-Base interactions energy: -837.492 where: short stacking energy: -357.102 Base-Backbone interact. energy: 0.329 local terms energy: -353.355463 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1181.429916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.429916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.706080 (E_RNA) where: Base-Base interactions energy: -816.457 where: short stacking energy: -350.559 Base-Backbone interact. energy: -2.601 local terms energy: -363.648342 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -97.827 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1123.940661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.940661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.068683 (E_RNA) where: Base-Base interactions energy: -799.780 where: short stacking energy: -333.416 Base-Backbone interact. energy: 1.481 local terms energy: -326.769917 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -102.317 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1108.177547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.177547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.145080 (E_RNA) where: Base-Base interactions energy: -792.821 where: short stacking energy: -326.129 Base-Backbone interact. energy: -0.896 local terms energy: -317.428287 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1023.397280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.397280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.663207 (E_RNA) where: Base-Base interactions energy: -713.082 where: short stacking energy: -314.096 Base-Backbone interact. energy: 0.140 local terms energy: -314.721092 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -93.174 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -984.909640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.909640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.935871 (E_RNA) where: Base-Base interactions energy: -689.613 where: short stacking energy: -273.765 Base-Backbone interact. energy: -0.653 local terms energy: -298.669961 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -92.057 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -896.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.545836 (E_RNA) where: Base-Base interactions energy: -635.248 where: short stacking energy: -277.371 Base-Backbone interact. energy: 0.408 local terms energy: -268.705890 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -882.608650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.608650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.777707 (E_RNA) where: Base-Base interactions energy: -619.531 where: short stacking energy: -252.215 Base-Backbone interact. energy: -1.270 local terms energy: -270.976569 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 9.169 (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: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1327.417667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.417667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.862082 (E_RNA) where: Base-Base interactions energy: -937.298 where: short stacking energy: -398.099 Base-Backbone interact. energy: -1.273 local terms energy: -389.290876 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -120.971 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1278.487242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.487242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.456134 (E_RNA) where: Base-Base interactions energy: -893.435 where: short stacking energy: -388.700 Base-Backbone interact. energy: -1.194 local terms energy: -385.826972 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -111.792 Dist. restrs. and SS energy: 1.969 (S_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: 122 Temperature: 1.000000 Total energy: -1199.292735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.292735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.380895 (E_RNA) where: Base-Base interactions energy: -843.025 where: short stacking energy: -354.075 Base-Backbone interact. energy: -0.810 local terms energy: -356.545810 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -101.808 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1169.594428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.594428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.640226 (E_RNA) where: Base-Base interactions energy: -817.471 where: short stacking energy: -354.565 Base-Backbone interact. energy: -0.647 local terms energy: -352.521612 where: bonds (distance) C4'-P energy: -64.736 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -99.985 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1127.745303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.745303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.440929 (E_RNA) where: Base-Base interactions energy: -804.349 where: short stacking energy: -340.593 Base-Backbone interact. energy: 2.025 local terms energy: -327.116619 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -103.508 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1106.468512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.468512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.569077 (E_RNA) where: Base-Base interactions energy: -789.285 where: short stacking energy: -327.925 Base-Backbone interact. energy: -2.095 local terms energy: -318.189824 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -87.951 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -980.788392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.788392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.218522 (E_RNA) where: Base-Base interactions energy: -678.684 where: short stacking energy: -284.506 Base-Backbone interact. energy: -0.954 local terms energy: -313.579822 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -973.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.904275 (E_RNA) where: Base-Base interactions energy: -694.113 where: short stacking energy: -263.456 Base-Backbone interact. energy: -0.999 local terms energy: -281.792719 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -72.274 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -69.790 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -924.902803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.902803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.538929 (E_RNA) where: Base-Base interactions energy: -636.099 where: short stacking energy: -275.135 Base-Backbone interact. energy: -1.847 local terms energy: -294.592966 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -69.474 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -868.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.970347 (E_RNA) where: Base-Base interactions energy: -621.673 where: short stacking energy: -248.127 Base-Backbone interact. energy: -0.163 local terms energy: -253.134032 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1342.583579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.583579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.022852 (E_RNA) where: Base-Base interactions energy: -948.088 where: short stacking energy: -393.945 Base-Backbone interact. energy: -3.280 local terms energy: -391.654835 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -84.012 flat angles P-C4'-P energy: -59.684 tors. eta vs tors. theta energy: -115.842 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1278.302914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.302914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.316912 (E_RNA) where: Base-Base interactions energy: -898.067 where: short stacking energy: -386.117 Base-Backbone interact. energy: 0.163 local terms energy: -381.412939 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -80.785 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -111.399 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1194.661823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.661823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.732460 (E_RNA) where: Base-Base interactions energy: -833.665 where: short stacking energy: -348.352 Base-Backbone interact. energy: 0.292 local terms energy: -362.359258 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -96.712 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1144.130274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.130274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.175412 (E_RNA) where: Base-Base interactions energy: -801.376 where: short stacking energy: -335.221 Base-Backbone interact. energy: 1.916 local terms energy: -346.715242 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -103.253 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1160.598993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.598993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.006895 (E_RNA) where: Base-Base interactions energy: -812.423 where: short stacking energy: -343.060 Base-Backbone interact. energy: 2.904 local terms energy: -352.488603 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -73.024 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -102.437 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1079.139546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.139546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.077428 (E_RNA) where: Base-Base interactions energy: -765.607 where: short stacking energy: -316.939 Base-Backbone interact. energy: 1.347 local terms energy: -317.817581 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -73.010 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1002.174654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.174654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.858856 (E_RNA) where: Base-Base interactions energy: -703.228 where: short stacking energy: -300.170 Base-Backbone interact. energy: -0.876 local terms energy: -307.754828 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -82.569 Dist. restrs. and SS energy: 9.684 (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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -969.711197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.711197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.149481 (E_RNA) where: Base-Base interactions energy: -692.388 where: short stacking energy: -287.656 Base-Backbone interact. energy: 2.458 local terms energy: -284.219193 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -74.122 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -891.878876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.878876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.280503 (E_RNA) where: Base-Base interactions energy: -614.534 where: short stacking energy: -232.755 Base-Backbone interact. energy: -1.509 local terms energy: -285.237370 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 9.402 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -883.204318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.204318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.764251 (E_RNA) where: Base-Base interactions energy: -612.780 where: short stacking energy: -254.978 Base-Backbone interact. energy: -2.459 local terms energy: -275.525631 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -61.628 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1342.768506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.768506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.331353 (E_RNA) where: Base-Base interactions energy: -948.942 where: short stacking energy: -391.355 Base-Backbone interact. energy: -0.975 local terms energy: -393.414248 where: bonds (distance) C4'-P energy: -73.343 bonds (distance) P-C4' energy: -74.110 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -57.237 tors. eta vs tors. theta energy: -114.063 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1289.698760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.698760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.000592 (E_RNA) where: Base-Base interactions energy: -919.722 where: short stacking energy: -365.711 Base-Backbone interact. energy: -0.683 local terms energy: -369.596070 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -59.081 tors. eta vs tors. theta energy: -106.796 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1235.061450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.061450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.019297 (E_RNA) where: Base-Base interactions energy: -845.108 where: short stacking energy: -352.706 Base-Backbone interact. energy: -0.368 local terms energy: -390.543471 where: bonds (distance) C4'-P energy: -71.186 bonds (distance) P-C4' energy: -76.401 flat angles C4'-P-C4' energy: -83.656 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -110.025 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1155.035865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.035865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.642860 (E_RNA) where: Base-Base interactions energy: -812.994 where: short stacking energy: -341.845 Base-Backbone interact. energy: -1.339 local terms energy: -343.310809 where: bonds (distance) C4'-P energy: -67.379 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -74.034 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -92.868 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1134.297186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.297186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.385739 (E_RNA) where: Base-Base interactions energy: -797.814 where: short stacking energy: -327.206 Base-Backbone interact. energy: -1.859 local terms energy: -335.713060 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: -102.065 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1092.181902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.181902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.375652 (E_RNA) where: Base-Base interactions energy: -754.302 where: short stacking energy: -316.799 Base-Backbone interact. energy: -0.723 local terms energy: -339.350081 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -93.360 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1051.021620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.021620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.137404 (E_RNA) where: Base-Base interactions energy: -726.778 where: short stacking energy: -289.322 Base-Backbone interact. energy: -1.523 local terms energy: -326.836540 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -953.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.150779 (E_RNA) where: Base-Base interactions energy: -647.427 where: short stacking energy: -275.879 Base-Backbone interact. energy: -0.844 local terms energy: -310.880000 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -85.849 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -891.273197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.273197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.262831 (E_RNA) where: Base-Base interactions energy: -607.648 where: short stacking energy: -240.691 Base-Backbone interact. energy: -1.440 local terms energy: -291.175039 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 8.990 (S_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: 124 Temperature: 1.350000 Total energy: -891.423857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.423857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.390665 (E_RNA) where: Base-Base interactions energy: -644.201 where: short stacking energy: -277.749 Base-Backbone interact. energy: 0.601 local terms energy: -252.790237 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -70.883 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1322.772621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.772621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.116142 (E_RNA) where: Base-Base interactions energy: -923.101 where: short stacking energy: -388.205 Base-Backbone interact. energy: -0.779 local terms energy: -399.235585 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -118.847 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1278.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.141035 (E_RNA) where: Base-Base interactions energy: -903.984 where: short stacking energy: -376.095 Base-Backbone interact. energy: -0.770 local terms energy: -374.387477 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -112.719 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1191.975047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.975047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.798468 (E_RNA) where: Base-Base interactions energy: -833.263 where: short stacking energy: -341.566 Base-Backbone interact. energy: -0.313 local terms energy: -359.221983 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -103.839 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1169.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.433130 (E_RNA) where: Base-Base interactions energy: -825.882 where: short stacking energy: -346.822 Base-Backbone interact. energy: -1.903 local terms energy: -342.647472 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -96.868 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1139.183132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.183132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.642964 (E_RNA) where: Base-Base interactions energy: -821.208 where: short stacking energy: -349.993 Base-Backbone interact. energy: -3.122 local terms energy: -317.313343 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -96.571 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1105.308231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.308231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.855497 (E_RNA) where: Base-Base interactions energy: -779.415 where: short stacking energy: -316.288 Base-Backbone interact. energy: 0.854 local terms energy: -330.295052 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -89.661 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1025.027718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.027718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.735722 (E_RNA) where: Base-Base interactions energy: -699.166 where: short stacking energy: -282.065 Base-Backbone interact. energy: -1.992 local terms energy: -327.577182 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -88.191 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -938.001815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.001815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.642202 (E_RNA) where: Base-Base interactions energy: -647.852 where: short stacking energy: -273.923 Base-Backbone interact. energy: 4.005 local terms energy: -296.795428 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -67.541 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: 125 Temperature: 1.300000 Total energy: -902.445955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.445955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.303613 (E_RNA) where: Base-Base interactions energy: -620.395 where: short stacking energy: -258.601 Base-Backbone interact. energy: -0.257 local terms energy: -294.651443 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -72.406 Dist. restrs. and SS energy: 12.858 (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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -865.286040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.286040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.475672 (E_RNA) where: Base-Base interactions energy: -637.753 where: short stacking energy: -245.519 Base-Backbone interact. energy: -0.146 local terms energy: -234.576648 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 7.190 (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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1321.504460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.504460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.270519 (E_RNA) where: Base-Base interactions energy: -928.606 where: short stacking energy: -385.208 Base-Backbone interact. energy: -2.017 local terms energy: -391.647163 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -75.718 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1304.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.414777 (E_RNA) where: Base-Base interactions energy: -928.213 where: short stacking energy: -383.878 Base-Backbone interact. energy: -0.820 local terms energy: -376.381645 where: bonds (distance) C4'-P energy: -67.542 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -114.422 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1194.129848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.129848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.816759 (E_RNA) where: Base-Base interactions energy: -852.690 where: short stacking energy: -369.000 Base-Backbone interact. energy: -2.044 local terms energy: -341.082690 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -105.860 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1160.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.413760 (E_RNA) where: Base-Base interactions energy: -813.579 where: short stacking energy: -333.143 Base-Backbone interact. energy: -2.097 local terms energy: -345.737483 where: bonds (distance) C4'-P energy: -64.165 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1112.280310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.280310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.084473 (E_RNA) where: Base-Base interactions energy: -778.580 where: short stacking energy: -323.221 Base-Backbone interact. energy: -1.295 local terms energy: -334.209441 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -91.779 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1089.466765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.926339 (E_RNA) where: Base-Base interactions energy: -765.549 where: short stacking energy: -313.983 Base-Backbone interact. energy: -0.795 local terms energy: -324.582059 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -85.332 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1004.628215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.628215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.744405 (E_RNA) where: Base-Base interactions energy: -706.206 where: short stacking energy: -277.216 Base-Backbone interact. energy: 8.925 local terms energy: -311.464050 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -962.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.872218 (E_RNA) where: Base-Base interactions energy: -666.490 where: short stacking energy: -277.867 Base-Backbone interact. energy: -2.317 local terms energy: -299.065130 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -880.979330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.979330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.917320 (E_RNA) where: Base-Base interactions energy: -610.519 where: short stacking energy: -251.442 Base-Backbone interact. energy: -0.582 local terms energy: -275.815619 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -58.638 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -874.561733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.561733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.943893 (E_RNA) where: Base-Base interactions energy: -622.758 where: short stacking energy: -265.419 Base-Backbone interact. energy: 0.937 local terms energy: -262.122618 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1322.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.920374 (E_RNA) where: Base-Base interactions energy: -949.330 where: short stacking energy: -407.642 Base-Backbone interact. energy: -1.316 local terms energy: -372.274660 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -80.569 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -114.080 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1293.916625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.916625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.869278 (E_RNA) where: Base-Base interactions energy: -913.596 where: short stacking energy: -382.532 Base-Backbone interact. energy: -0.922 local terms energy: -380.351477 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -117.285 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1212.635457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.635457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.899410 (E_RNA) where: Base-Base interactions energy: -852.670 where: short stacking energy: -360.349 Base-Backbone interact. energy: -1.026 local terms energy: -361.203712 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -70.303 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -103.601 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1150.441032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.879036 (E_RNA) where: Base-Base interactions energy: -800.461 where: short stacking energy: -322.682 Base-Backbone interact. energy: -0.682 local terms energy: -350.735468 where: bonds (distance) C4'-P energy: -64.623 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1107.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.840909 (E_RNA) where: Base-Base interactions energy: -769.124 where: short stacking energy: -332.054 Base-Backbone interact. energy: -0.967 local terms energy: -341.749887 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -93.807 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: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1071.631069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.631069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.953550 (E_RNA) where: Base-Base interactions energy: -746.654 where: short stacking energy: -304.272 Base-Backbone interact. energy: 2.705 local terms energy: -331.005108 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -86.902 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1003.838806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.838806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.443365 (E_RNA) where: Base-Base interactions energy: -687.476 where: short stacking energy: -286.212 Base-Backbone interact. energy: 0.167 local terms energy: -323.134594 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -74.305 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -982.092014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.092014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.291151 (E_RNA) where: Base-Base interactions energy: -705.450 where: short stacking energy: -287.851 Base-Backbone interact. energy: -1.564 local terms energy: -283.277219 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -72.822 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -910.031511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.031511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.172246 (E_RNA) where: Base-Base interactions energy: -642.503 where: short stacking energy: -267.136 Base-Backbone interact. energy: -0.805 local terms energy: -274.863727 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -868.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.185936 (E_RNA) where: Base-Base interactions energy: -597.941 where: short stacking energy: -252.310 Base-Backbone interact. energy: -1.073 local terms energy: -285.172049 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: 15.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1326.618867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.618867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.098326 (E_RNA) where: Base-Base interactions energy: -941.039 where: short stacking energy: -381.438 Base-Backbone interact. energy: -0.843 local terms energy: -385.216153 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -80.935 flat angles P-C4'-P energy: -57.668 tors. eta vs tors. theta energy: -113.185 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1293.146161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.146161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.301661 (E_RNA) where: Base-Base interactions energy: -911.947 where: short stacking energy: -385.397 Base-Backbone interact. energy: -1.081 local terms energy: -381.273790 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -73.448 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -117.988 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1198.194458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.194458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.665198 (E_RNA) where: Base-Base interactions energy: -837.711 where: short stacking energy: -357.724 Base-Backbone interact. energy: -0.413 local terms energy: -361.541040 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -110.535 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1168.553129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.553129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.959841 (E_RNA) where: Base-Base interactions energy: -806.983 where: short stacking energy: -344.513 Base-Backbone interact. energy: -2.834 local terms energy: -359.142938 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -104.922 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1088.593184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.593184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.519647 (E_RNA) where: Base-Base interactions energy: -771.246 where: short stacking energy: -306.663 Base-Backbone interact. energy: 1.526 local terms energy: -321.799529 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -63.926 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -79.934 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1071.711240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.711240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.743437 (E_RNA) where: Base-Base interactions energy: -760.189 where: short stacking energy: -313.444 Base-Backbone interact. energy: 0.744 local terms energy: -315.298057 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -84.140 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1005.009512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.002698 (E_RNA) where: Base-Base interactions energy: -716.421 where: short stacking energy: -296.321 Base-Backbone interact. energy: 1.722 local terms energy: -295.303970 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -957.666064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.666064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.073831 (E_RNA) where: Base-Base interactions energy: -675.600 where: short stacking energy: -266.236 Base-Backbone interact. energy: -1.124 local terms energy: -282.349380 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -917.944981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.064214 (E_RNA) where: Base-Base interactions energy: -650.852 where: short stacking energy: -257.420 Base-Backbone interact. energy: -1.331 local terms energy: -270.881809 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -65.229 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -857.055340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.055340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.726615 (E_RNA) where: Base-Base interactions energy: -611.869 where: short stacking energy: -249.125 Base-Backbone interact. energy: 2.589 local terms energy: -256.447279 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1332.257698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.899271 (E_RNA) where: Base-Base interactions energy: -957.259 where: short stacking energy: -382.731 Base-Backbone interact. energy: 0.045 local terms energy: -375.685616 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -115.915 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1303.205898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.205898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.642977 (E_RNA) where: Base-Base interactions energy: -911.755 where: short stacking energy: -388.238 Base-Backbone interact. energy: -0.726 local terms energy: -391.161904 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -76.569 flat angles C4'-P-C4' energy: -84.418 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1213.521382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.521382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.115749 (E_RNA) where: Base-Base interactions energy: -843.004 where: short stacking energy: -368.470 Base-Backbone interact. energy: -1.793 local terms energy: -371.318833 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -111.547 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1179.035314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.968164 (E_RNA) where: Base-Base interactions energy: -829.456 where: short stacking energy: -347.478 Base-Backbone interact. energy: 1.964 local terms energy: -352.475790 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -100.768 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1088.661998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.661998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.705541 (E_RNA) where: Base-Base interactions energy: -760.524 where: short stacking energy: -310.379 Base-Backbone interact. energy: -2.894 local terms energy: -326.288002 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -85.589 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1067.393017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.393017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.142694 (E_RNA) where: Base-Base interactions energy: -739.163 where: short stacking energy: -312.382 Base-Backbone interact. energy: -2.506 local terms energy: -330.474174 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -88.628 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1022.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.491645 (E_RNA) where: Base-Base interactions energy: -712.490 where: short stacking energy: -298.915 Base-Backbone interact. energy: 0.044 local terms energy: -316.045365 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -951.361580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.361580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.684340 (E_RNA) where: Base-Base interactions energy: -673.833 where: short stacking energy: -282.399 Base-Backbone interact. energy: -0.972 local terms energy: -282.878692 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -920.455821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.455821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.265403 (E_RNA) where: Base-Base interactions energy: -668.431 where: short stacking energy: -266.286 Base-Backbone interact. energy: -2.139 local terms energy: -262.695464 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 12.810 (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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -872.951902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.951902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.214750 (E_RNA) where: Base-Base interactions energy: -596.695 where: short stacking energy: -232.017 Base-Backbone interact. energy: -1.374 local terms energy: -284.146592 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1315.291552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.291552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.920653 (E_RNA) where: Base-Base interactions energy: -931.070 where: short stacking energy: -389.403 Base-Backbone interact. energy: -1.684 local terms energy: -383.167232 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -113.954 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1297.809420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.809420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.797044 (E_RNA) where: Base-Base interactions energy: -913.879 where: short stacking energy: -388.695 Base-Backbone interact. energy: -0.383 local terms energy: -384.535215 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -112.299 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1190.761844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.598300 (E_RNA) where: Base-Base interactions energy: -839.520 where: short stacking energy: -363.294 Base-Backbone interact. energy: -1.515 local terms energy: -351.563446 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -99.322 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1185.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.283457 (E_RNA) where: Base-Base interactions energy: -811.056 where: short stacking energy: -329.711 Base-Backbone interact. energy: -1.389 local terms energy: -373.839405 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -74.946 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -100.010 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1113.726314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.726314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.927784 (E_RNA) where: Base-Base interactions energy: -784.424 where: short stacking energy: -334.285 Base-Backbone interact. energy: -1.328 local terms energy: -331.176476 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -85.704 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1103.127595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.127595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.143402 (E_RNA) where: Base-Base interactions energy: -765.716 where: short stacking energy: -314.461 Base-Backbone interact. energy: -1.680 local terms energy: -336.746538 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -69.902 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -99.673 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1023.055387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.055387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.801204 (E_RNA) where: Base-Base interactions energy: -714.982 where: short stacking energy: -306.949 Base-Backbone interact. energy: -0.388 local terms energy: -316.431732 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -92.771 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -974.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.461477 (E_RNA) where: Base-Base interactions energy: -679.053 where: short stacking energy: -270.256 Base-Backbone interact. energy: 2.682 local terms energy: -307.090619 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 9.306 (S_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: 130 Temperature: 1.300000 Total energy: -947.816953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.816953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.032261 (E_RNA) where: Base-Base interactions energy: -664.124 where: short stacking energy: -263.804 Base-Backbone interact. energy: 0.790 local terms energy: -289.697905 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -71.120 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -886.181871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.181871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.446781 (E_RNA) where: Base-Base interactions energy: -613.315 where: short stacking energy: -236.853 Base-Backbone interact. energy: -1.843 local terms energy: -279.289219 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1332.894462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.894462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.350312 (E_RNA) where: Base-Base interactions energy: -939.562 where: short stacking energy: -386.854 Base-Backbone interact. energy: -0.367 local terms energy: -393.421056 where: bonds (distance) C4'-P energy: -66.437 bonds (distance) P-C4' energy: -72.291 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -57.624 tors. eta vs tors. theta energy: -115.838 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1298.950027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.950027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.709781 (E_RNA) where: Base-Base interactions energy: -919.930 where: short stacking energy: -386.717 Base-Backbone interact. energy: -1.420 local terms energy: -378.360156 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -109.521 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: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1201.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.275146 (E_RNA) where: Base-Base interactions energy: -834.748 where: short stacking energy: -345.904 Base-Backbone interact. energy: 1.808 local terms energy: -370.334798 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -102.716 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1171.578923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.578923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.929000 (E_RNA) where: Base-Base interactions energy: -815.547 where: short stacking energy: -338.244 Base-Backbone interact. energy: -0.891 local terms energy: -356.491026 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -55.079 tors. eta vs tors. theta energy: -102.134 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1110.970613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.970613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.421276 (E_RNA) where: Base-Base interactions energy: -763.363 where: short stacking energy: -316.806 Base-Backbone interact. energy: 4.940 local terms energy: -354.998733 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -75.090 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -86.573 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1091.658430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.658430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.515329 (E_RNA) where: Base-Base interactions energy: -779.469 where: short stacking energy: -331.646 Base-Backbone interact. energy: -2.223 local terms energy: -310.822833 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -98.029 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -986.496234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.496234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.365208 (E_RNA) where: Base-Base interactions energy: -698.514 where: short stacking energy: -311.004 Base-Backbone interact. energy: -1.235 local terms energy: -297.615899 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -77.707 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -998.026542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.026542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.713431 (E_RNA) where: Base-Base interactions energy: -719.487 where: short stacking energy: -275.570 Base-Backbone interact. energy: -1.120 local terms energy: -281.106224 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: 3.687 (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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -945.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.379967 (E_RNA) where: Base-Base interactions energy: -670.178 where: short stacking energy: -275.291 Base-Backbone interact. energy: 1.104 local terms energy: -281.305954 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 4.962 (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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -884.346388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.346388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.846853 (E_RNA) where: Base-Base interactions energy: -618.642 where: short stacking energy: -261.061 Base-Backbone interact. energy: 2.677 local terms energy: -277.881448 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1309.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.336599 (E_RNA) where: Base-Base interactions energy: -924.253 where: short stacking energy: -383.625 Base-Backbone interact. energy: -0.715 local terms energy: -385.368760 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -81.065 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -108.293 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1302.341109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.341109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.845822 (E_RNA) where: Base-Base interactions energy: -923.669 where: short stacking energy: -381.903 Base-Backbone interact. energy: -1.394 local terms energy: -377.782559 where: bonds (distance) C4'-P energy: -76.672 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -111.377 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1189.315845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.315845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.434050 (E_RNA) where: Base-Base interactions energy: -831.548 where: short stacking energy: -353.762 Base-Backbone interact. energy: -1.129 local terms energy: -357.757290 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -94.603 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1183.073576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.073576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.499959 (E_RNA) where: Base-Base interactions energy: -823.505 where: short stacking energy: -354.085 Base-Backbone interact. energy: -0.648 local terms energy: -361.347709 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -81.445 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -115.793 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1131.639300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.639300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.663369 (E_RNA) where: Base-Base interactions energy: -794.718 where: short stacking energy: -321.909 Base-Backbone interact. energy: -1.665 local terms energy: -337.280385 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -94.882 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1086.851827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.851827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.934824 (E_RNA) where: Base-Base interactions energy: -759.513 where: short stacking energy: -306.289 Base-Backbone interact. energy: -0.060 local terms energy: -329.361800 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -82.988 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1026.956455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.956455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.695513 (E_RNA) where: Base-Base interactions energy: -715.023 where: short stacking energy: -305.781 Base-Backbone interact. energy: -2.666 local terms energy: -314.006217 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -967.766435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.766435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.910615 (E_RNA) where: Base-Base interactions energy: -670.833 where: short stacking energy: -291.703 Base-Backbone interact. energy: -0.703 local terms energy: -310.374416 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 14.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -923.476252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.538215 (E_RNA) where: Base-Base interactions energy: -637.333 where: short stacking energy: -247.566 Base-Backbone interact. energy: 0.390 local terms energy: -293.595982 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -924.972381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.972381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.440765 (E_RNA) where: Base-Base interactions energy: -652.374 where: short stacking energy: -282.703 Base-Backbone interact. energy: 1.283 local terms energy: -280.349388 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -87.233 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1299.651736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.651736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.257783 (E_RNA) where: Base-Base interactions energy: -914.970 where: short stacking energy: -387.529 Base-Backbone interact. energy: -0.423 local terms energy: -384.864886 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -58.810 tors. eta vs tors. theta energy: -110.769 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1311.279631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.279631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.149052 (E_RNA) where: Base-Base interactions energy: -930.109 where: short stacking energy: -387.481 Base-Backbone interact. energy: -2.590 local terms energy: -379.449643 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -120.819 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1177.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.892333 (E_RNA) where: Base-Base interactions energy: -807.700 where: short stacking energy: -344.304 Base-Backbone interact. energy: -1.753 local terms energy: -368.439381 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -79.828 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -101.215 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1132.873370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.873370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.564248 (E_RNA) where: Base-Base interactions energy: -797.513 where: short stacking energy: -340.005 Base-Backbone interact. energy: 0.428 local terms energy: -337.479435 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -96.130 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1167.432873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.432873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.445574 (E_RNA) where: Base-Base interactions energy: -808.050 where: short stacking energy: -348.175 Base-Backbone interact. energy: -2.202 local terms energy: -358.193515 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -94.236 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: 133 Temperature: 1.150000 Total energy: -1089.823879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.823879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.694054 (E_RNA) where: Base-Base interactions energy: -768.065 where: short stacking energy: -311.846 Base-Backbone interact. energy: -0.876 local terms energy: -324.752831 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -89.445 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1004.137944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.137944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.075412 (E_RNA) where: Base-Base interactions energy: -708.934 where: short stacking energy: -274.014 Base-Backbone interact. energy: 0.399 local terms energy: -299.540216 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -972.707528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.707528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.916350 (E_RNA) where: Base-Base interactions energy: -689.729 where: short stacking energy: -282.990 Base-Backbone interact. energy: -0.578 local terms energy: -288.609328 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -892.804007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.804007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.354426 (E_RNA) where: Base-Base interactions energy: -630.078 where: short stacking energy: -250.022 Base-Backbone interact. energy: 0.051 local terms energy: -268.327163 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -900.941291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.941291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.250835 (E_RNA) where: Base-Base interactions energy: -648.617 where: short stacking energy: -261.447 Base-Backbone interact. energy: 0.103 local terms energy: -254.736091 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -69.178 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1321.218084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.218084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.759821 (E_RNA) where: Base-Base interactions energy: -930.680 where: short stacking energy: -392.923 Base-Backbone interact. energy: -1.116 local terms energy: -389.963676 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -75.130 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -117.142 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1315.017803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.017803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.301566 (E_RNA) where: Base-Base interactions energy: -941.509 where: short stacking energy: -375.995 Base-Backbone interact. energy: 0.015 local terms energy: -373.807585 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -117.300 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1147.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.664751 (E_RNA) where: Base-Base interactions energy: -804.909 where: short stacking energy: -348.922 Base-Backbone interact. energy: 0.909 local terms energy: -346.664962 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -89.299 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: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1173.973188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.973188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.768298 (E_RNA) where: Base-Base interactions energy: -826.404 where: short stacking energy: -336.848 Base-Backbone interact. energy: 0.741 local terms energy: -349.104786 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1136.736288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.736288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.255396 (E_RNA) where: Base-Base interactions energy: -804.110 where: short stacking energy: -330.803 Base-Backbone interact. energy: -0.652 local terms energy: -332.493079 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -93.785 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1115.449451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.449451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.375039 (E_RNA) where: Base-Base interactions energy: -789.143 where: short stacking energy: -323.619 Base-Backbone interact. energy: -1.388 local terms energy: -325.843937 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1020.281755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.281755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.305405 (E_RNA) where: Base-Base interactions energy: -704.469 where: short stacking energy: -302.316 Base-Backbone interact. energy: -0.529 local terms energy: -319.307642 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -956.783160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.783160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.168990 (E_RNA) where: Base-Base interactions energy: -660.652 where: short stacking energy: -272.875 Base-Backbone interact. energy: 0.954 local terms energy: -303.470845 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -927.184756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.184756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.841565 (E_RNA) where: Base-Base interactions energy: -651.965 where: short stacking energy: -265.405 Base-Backbone interact. energy: 0.419 local terms energy: -278.294769 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -887.737877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.737877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.408608 (E_RNA) where: Base-Base interactions energy: -614.571 where: short stacking energy: -235.644 Base-Backbone interact. energy: 0.854 local terms energy: -280.691974 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1327.439126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.439126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.217684 (E_RNA) where: Base-Base interactions energy: -923.873 where: short stacking energy: -397.103 Base-Backbone interact. energy: -1.589 local terms energy: -402.755203 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -71.949 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -118.034 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1299.843375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.843375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.440277 (E_RNA) where: Base-Base interactions energy: -921.294 where: short stacking energy: -386.646 Base-Backbone interact. energy: -0.776 local terms energy: -379.371030 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -60.623 tors. eta vs tors. theta energy: -112.797 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1184.320579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.320579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.306683 (E_RNA) where: Base-Base interactions energy: -835.707 where: short stacking energy: -344.184 Base-Backbone interact. energy: -1.465 local terms energy: -350.134379 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -75.155 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -95.799 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1163.018057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.018057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.658169 (E_RNA) where: Base-Base interactions energy: -811.426 where: short stacking energy: -327.936 Base-Backbone interact. energy: -0.036 local terms energy: -352.196912 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -103.539 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1147.206895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.206895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.235545 (E_RNA) where: Base-Base interactions energy: -797.458 where: short stacking energy: -328.930 Base-Backbone interact. energy: -1.157 local terms energy: -349.619973 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -93.293 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1098.613561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.613561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.084218 (E_RNA) where: Base-Base interactions energy: -765.482 where: short stacking energy: -313.693 Base-Backbone interact. energy: 3.591 local terms energy: -339.193798 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -90.987 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1002.492386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.492386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.701422 (E_RNA) where: Base-Base interactions energy: -710.313 where: short stacking energy: -301.617 Base-Backbone interact. energy: 0.264 local terms energy: -295.652894 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -80.352 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -974.675090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.675090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.909682 (E_RNA) where: Base-Base interactions energy: -682.566 where: short stacking energy: -292.020 Base-Backbone interact. energy: -1.175 local terms energy: -300.168520 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -93.180 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -936.979958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.133877 (E_RNA) where: Base-Base interactions energy: -661.384 where: short stacking energy: -265.193 Base-Backbone interact. energy: -1.073 local terms energy: -275.677122 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -67.006 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -872.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.304862 (E_RNA) where: Base-Base interactions energy: -610.566 where: short stacking energy: -251.496 Base-Backbone interact. energy: -3.107 local terms energy: -275.631937 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1312.656713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.656713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.320370 (E_RNA) where: Base-Base interactions energy: -912.598 where: short stacking energy: -379.441 Base-Backbone interact. energy: 0.657 local terms energy: -401.379507 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -118.617 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1305.229641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.229641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.793672 (E_RNA) where: Base-Base interactions energy: -911.371 where: short stacking energy: -379.594 Base-Backbone interact. energy: -1.995 local terms energy: -392.427250 where: bonds (distance) C4'-P energy: -71.694 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -79.070 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -113.570 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1187.570389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.570389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.429340 (E_RNA) where: Base-Base interactions energy: -826.671 where: short stacking energy: -362.439 Base-Backbone interact. energy: 0.029 local terms energy: -361.787548 where: bonds (distance) C4'-P energy: -71.947 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -102.887 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1146.687129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.687129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.096644 (E_RNA) where: Base-Base interactions energy: -804.975 where: short stacking energy: -338.294 Base-Backbone interact. energy: -1.452 local terms energy: -342.669677 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -94.606 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1102.827442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.827442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.441631 (E_RNA) where: Base-Base interactions energy: -764.516 where: short stacking energy: -329.715 Base-Backbone interact. energy: -1.351 local terms energy: -338.575023 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -96.489 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1105.685465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.685465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.280903 (E_RNA) where: Base-Base interactions energy: -769.580 where: short stacking energy: -314.702 Base-Backbone interact. energy: 1.419 local terms energy: -339.119903 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -54.151 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1046.651035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.651035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.383299 (E_RNA) where: Base-Base interactions energy: -742.569 where: short stacking energy: -315.954 Base-Backbone interact. energy: 0.700 local terms energy: -308.514257 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -90.455 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -935.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.789937 (E_RNA) where: Base-Base interactions energy: -657.473 where: short stacking energy: -277.261 Base-Backbone interact. energy: -0.998 local terms energy: -284.319128 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -937.676452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.676452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.786199 (E_RNA) where: Base-Base interactions energy: -654.855 where: short stacking energy: -264.165 Base-Backbone interact. energy: 1.062 local terms energy: -287.992810 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -80.802 Dist. restrs. and SS energy: 4.110 (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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -887.145342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.145342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.350811 (E_RNA) where: Base-Base interactions energy: -614.933 where: short stacking energy: -252.626 Base-Backbone interact. energy: 1.146 local terms energy: -278.563591 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -71.786 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1317.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.843413 (E_RNA) where: Base-Base interactions energy: -922.688 where: short stacking energy: -391.693 Base-Backbone interact. energy: -1.070 local terms energy: -395.084887 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -116.599 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1279.054337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.054337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.956701 (E_RNA) where: Base-Base interactions energy: -906.977 where: short stacking energy: -381.051 Base-Backbone interact. energy: -0.828 local terms energy: -372.152098 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -110.326 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1211.354557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.354557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.175669 (E_RNA) where: Base-Base interactions energy: -845.348 where: short stacking energy: -355.844 Base-Backbone interact. energy: -0.135 local terms energy: -367.693318 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1128.884678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.884678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.677967 (E_RNA) where: Base-Base interactions energy: -791.017 where: short stacking energy: -324.343 Base-Backbone interact. energy: 1.658 local terms energy: -343.319302 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -78.429 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -90.024 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1138.718498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.718498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.513760 (E_RNA) where: Base-Base interactions energy: -804.686 where: short stacking energy: -336.019 Base-Backbone interact. energy: 3.239 local terms energy: -338.066889 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -86.984 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: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1068.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.255700 (E_RNA) where: Base-Base interactions energy: -768.838 where: short stacking energy: -309.051 Base-Backbone interact. energy: -2.833 local terms energy: -299.585515 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -87.917 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1021.200070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.200070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.423647 (E_RNA) where: Base-Base interactions energy: -708.019 where: short stacking energy: -284.321 Base-Backbone interact. energy: -1.928 local terms energy: -313.476046 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -74.239 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -72.064 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -960.882454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.882454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.408292 (E_RNA) where: Base-Base interactions energy: -670.418 where: short stacking energy: -286.787 Base-Backbone interact. energy: -2.184 local terms energy: -298.806914 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -87.428 Dist. restrs. and SS energy: 10.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -955.010804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.010804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.463814 (E_RNA) where: Base-Base interactions energy: -675.730 where: short stacking energy: -291.136 Base-Backbone interact. energy: 3.828 local terms energy: -288.562418 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -855.120366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.120366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.009159 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -257.808 Base-Backbone interact. energy: -0.301 local terms energy: -270.081395 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 17.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1323.629833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.629833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.908758 (E_RNA) where: Base-Base interactions energy: -944.687 where: short stacking energy: -386.025 Base-Backbone interact. energy: -1.053 local terms energy: -378.169002 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -111.518 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1283.844252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.844252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.673168 (E_RNA) where: Base-Base interactions energy: -916.472 where: short stacking energy: -381.703 Base-Backbone interact. energy: -0.955 local terms energy: -367.246000 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -77.660 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -113.876 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1196.269981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.269981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.444641 (E_RNA) where: Base-Base interactions energy: -825.083 where: short stacking energy: -354.435 Base-Backbone interact. energy: -0.894 local terms energy: -371.467685 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1147.480956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.480956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.562396 (E_RNA) where: Base-Base interactions energy: -813.055 where: short stacking energy: -332.284 Base-Backbone interact. energy: -1.034 local terms energy: -335.473329 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1127.787757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.787757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.794148 (E_RNA) where: Base-Base interactions energy: -792.476 where: short stacking energy: -317.467 Base-Backbone interact. energy: 0.987 local terms energy: -338.305349 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -94.692 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1115.006095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.006095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.120314 (E_RNA) where: Base-Base interactions energy: -782.406 where: short stacking energy: -338.281 Base-Backbone interact. energy: 6.700 local terms energy: -341.414836 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -69.521 flat angles C4'-P-C4' energy: -75.593 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -96.668 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1059.470015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.470015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.201241 (E_RNA) where: Base-Base interactions energy: -729.157 where: short stacking energy: -301.055 Base-Backbone interact. energy: -1.307 local terms energy: -331.737294 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -75.026 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -949.976325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.976325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.907378 (E_RNA) where: Base-Base interactions energy: -677.028 where: short stacking energy: -276.250 Base-Backbone interact. energy: -2.380 local terms energy: -283.498716 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 12.931 (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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -967.142292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.142292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.745567 (E_RNA) where: Base-Base interactions energy: -674.720 where: short stacking energy: -266.641 Base-Backbone interact. energy: -0.859 local terms energy: -297.167113 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -71.213 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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -878.089903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.089903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.156294 (E_RNA) where: Base-Base interactions energy: -597.505 where: short stacking energy: -245.005 Base-Backbone interact. energy: -0.892 local terms energy: -293.759455 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1330.407677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.407677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.538870 (E_RNA) where: Base-Base interactions energy: -962.032 where: short stacking energy: -388.848 Base-Backbone interact. energy: -2.572 local terms energy: -366.935567 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -113.137 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1275.084115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.084115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.832990 (E_RNA) where: Base-Base interactions energy: -886.517 where: short stacking energy: -368.471 Base-Backbone interact. energy: -0.504 local terms energy: -388.811267 where: bonds (distance) C4'-P energy: -76.339 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -54.198 tors. eta vs tors. theta energy: -113.779 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1195.764980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.764980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.137340 (E_RNA) where: Base-Base interactions energy: -839.678 where: short stacking energy: -356.867 Base-Backbone interact. energy: -0.236 local terms energy: -356.223789 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -75.185 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -109.852 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1148.584081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.584081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.676637 (E_RNA) where: Base-Base interactions energy: -808.676 where: short stacking energy: -330.808 Base-Backbone interact. energy: -1.427 local terms energy: -341.573688 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -96.770 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1113.466268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.466268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.258637 (E_RNA) where: Base-Base interactions energy: -794.527 where: short stacking energy: -323.159 Base-Backbone interact. energy: -0.608 local terms energy: -323.124311 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -95.525 Dist. restrs. and SS energy: 4.792 (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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1063.907958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.907958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.571095 (E_RNA) where: Base-Base interactions energy: -753.204 where: short stacking energy: -314.826 Base-Backbone interact. energy: 0.400 local terms energy: -311.767110 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -69.159 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1055.526569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.526569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.357466 (E_RNA) where: Base-Base interactions energy: -740.065 where: short stacking energy: -314.850 Base-Backbone interact. energy: -1.042 local terms energy: -317.250254 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -87.058 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -982.374942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.706445 (E_RNA) where: Base-Base interactions energy: -682.935 where: short stacking energy: -293.802 Base-Backbone interact. energy: -2.208 local terms energy: -300.562773 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -77.128 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -944.068395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.068395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.289274 (E_RNA) where: Base-Base interactions energy: -650.214 where: short stacking energy: -251.089 Base-Backbone interact. energy: -0.981 local terms energy: -300.094309 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -69.005 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -896.488467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.488467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.865857 (E_RNA) where: Base-Base interactions energy: -624.439 where: short stacking energy: -265.169 Base-Backbone interact. energy: -1.185 local terms energy: -278.241761 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -71.637 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1324.809062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.809062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.319547 (E_RNA) where: Base-Base interactions energy: -929.066 where: short stacking energy: -382.795 Base-Backbone interact. energy: -0.602 local terms energy: -395.651758 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -113.652 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1284.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.421982 (E_RNA) where: Base-Base interactions energy: -895.977 where: short stacking energy: -378.346 Base-Backbone interact. energy: -2.106 local terms energy: -387.339479 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -75.318 flat angles C4'-P-C4' energy: -77.088 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -112.293 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1190.386497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.386497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.778635 (E_RNA) where: Base-Base interactions energy: -814.355 where: short stacking energy: -351.257 Base-Backbone interact. energy: -0.991 local terms energy: -377.433211 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -113.241 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1128.178236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.178236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.940758 (E_RNA) where: Base-Base interactions energy: -777.517 where: short stacking energy: -318.601 Base-Backbone interact. energy: 0.215 local terms energy: -353.638631 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -90.786 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1156.934508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.934508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.789844 (E_RNA) where: Base-Base interactions energy: -799.600 where: short stacking energy: -333.888 Base-Backbone interact. energy: 2.492 local terms energy: -361.681614 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -102.307 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1027.065665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.065665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.270585 (E_RNA) where: Base-Base interactions energy: -713.691 where: short stacking energy: -307.689 Base-Backbone interact. energy: -0.519 local terms energy: -315.060209 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -79.565 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1035.007081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.007081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.946417 (E_RNA) where: Base-Base interactions energy: -716.265 where: short stacking energy: -301.751 Base-Backbone interact. energy: 0.400 local terms energy: -322.081166 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -72.373 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -93.580 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -983.422515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.422515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.066154 (E_RNA) where: Base-Base interactions energy: -684.287 where: short stacking energy: -282.914 Base-Backbone interact. energy: -1.836 local terms energy: -303.943055 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -75.755 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -909.946110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.930242 (E_RNA) where: Base-Base interactions energy: -637.755 where: short stacking energy: -257.238 Base-Backbone interact. energy: -0.373 local terms energy: -284.801748 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -75.451 Dist. restrs. and SS energy: 12.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -908.672447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.672447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.984405 (E_RNA) where: Base-Base interactions energy: -630.138 where: short stacking energy: -257.884 Base-Backbone interact. energy: -0.627 local terms energy: -288.219336 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -72.653 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1326.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.655286 (E_RNA) where: Base-Base interactions energy: -938.621 where: short stacking energy: -385.777 Base-Backbone interact. energy: -1.145 local terms energy: -386.888483 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -81.716 flat angles P-C4'-P energy: -56.659 tors. eta vs tors. theta energy: -114.033 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1298.255402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.255402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.247662 (E_RNA) where: Base-Base interactions energy: -922.083 where: short stacking energy: -370.648 Base-Backbone interact. energy: -1.208 local terms energy: -375.956216 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -115.050 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1219.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.226335 (E_RNA) where: Base-Base interactions energy: -856.474 where: short stacking energy: -377.001 Base-Backbone interact. energy: -0.231 local terms energy: -363.521045 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1174.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.168885 (E_RNA) where: Base-Base interactions energy: -818.979 where: short stacking energy: -347.108 Base-Backbone interact. energy: -1.568 local terms energy: -357.622107 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -92.229 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1126.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.004976 (E_RNA) where: Base-Base interactions energy: -798.634 where: short stacking energy: -333.599 Base-Backbone interact. energy: 0.186 local terms energy: -331.556652 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -102.611 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: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1088.838280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.838280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.363469 (E_RNA) where: Base-Base interactions energy: -767.056 where: short stacking energy: -329.809 Base-Backbone interact. energy: -1.592 local terms energy: -321.715797 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -66.844 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -89.050 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -990.444456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.444456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.867226 (E_RNA) where: Base-Base interactions energy: -687.187 where: short stacking energy: -296.912 Base-Backbone interact. energy: -2.038 local terms energy: -304.642979 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -82.448 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -958.093843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.093843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.312638 (E_RNA) where: Base-Base interactions energy: -658.066 where: short stacking energy: -264.231 Base-Backbone interact. energy: -0.496 local terms energy: -303.751158 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -71.250 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -930.837079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.837079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.763869 (E_RNA) where: Base-Base interactions energy: -644.819 where: short stacking energy: -277.358 Base-Backbone interact. energy: -1.599 local terms energy: -292.345641 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -76.248 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -908.110639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.110639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.012054 (E_RNA) where: Base-Base interactions energy: -633.270 where: short stacking energy: -283.879 Base-Backbone interact. energy: -1.532 local terms energy: -281.210079 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1315.156675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.156675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.732228 (E_RNA) where: Base-Base interactions energy: -933.924 where: short stacking energy: -386.173 Base-Backbone interact. energy: -1.069 local terms energy: -380.739475 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -110.682 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1298.011669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.011669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.574341 (E_RNA) where: Base-Base interactions energy: -906.374 where: short stacking energy: -365.352 Base-Backbone interact. energy: -1.395 local terms energy: -390.805498 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -79.084 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -114.693 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1186.826127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.826127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.508957 (E_RNA) where: Base-Base interactions energy: -821.623 where: short stacking energy: -334.902 Base-Backbone interact. energy: -2.807 local terms energy: -364.078710 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -102.176 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1197.565227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.067349 (E_RNA) where: Base-Base interactions energy: -829.274 where: short stacking energy: -348.325 Base-Backbone interact. energy: -0.081 local terms energy: -368.711972 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -103.147 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1124.063272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.063272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.746907 (E_RNA) where: Base-Base interactions energy: -804.185 where: short stacking energy: -340.603 Base-Backbone interact. energy: -1.409 local terms energy: -321.152916 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -94.223 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1062.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.031852 (E_RNA) where: Base-Base interactions energy: -739.187 where: short stacking energy: -315.445 Base-Backbone interact. energy: -0.823 local terms energy: -324.021632 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -96.703 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1029.596122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.596122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.378972 (E_RNA) where: Base-Base interactions energy: -710.808 where: short stacking energy: -289.304 Base-Backbone interact. energy: -1.110 local terms energy: -321.460549 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -79.606 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -957.290901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.290901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.819374 (E_RNA) where: Base-Base interactions energy: -680.065 where: short stacking energy: -266.413 Base-Backbone interact. energy: 1.098 local terms energy: -281.852559 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -908.131201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.131201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.899896 (E_RNA) where: Base-Base interactions energy: -595.513 where: short stacking energy: -259.405 Base-Backbone interact. energy: 2.581 local terms energy: -322.967278 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -73.619 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -929.140284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.140284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.113552 (E_RNA) where: Base-Base interactions energy: -647.348 where: short stacking energy: -273.920 Base-Backbone interact. energy: 0.025 local terms energy: -294.790949 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1321.179563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.179563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.577471 (E_RNA) where: Base-Base interactions energy: -948.099 where: short stacking energy: -377.892 Base-Backbone interact. energy: 0.106 local terms energy: -373.584149 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -74.913 flat angles C4'-P-C4' energy: -79.213 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -115.428 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1296.369059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.369059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.146862 (E_RNA) where: Base-Base interactions energy: -917.153 where: short stacking energy: -384.986 Base-Backbone interact. energy: -0.588 local terms energy: -379.406795 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -77.721 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -117.614 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1193.516125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.516125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.026831 (E_RNA) where: Base-Base interactions energy: -837.096 where: short stacking energy: -362.989 Base-Backbone interact. energy: -1.991 local terms energy: -356.939721 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -105.943 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1176.470437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.470437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.920838 (E_RNA) where: Base-Base interactions energy: -810.905 where: short stacking energy: -339.768 Base-Backbone interact. energy: -1.522 local terms energy: -364.493136 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -106.825 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1106.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.468908 (E_RNA) where: Base-Base interactions energy: -770.719 where: short stacking energy: -323.052 Base-Backbone interact. energy: -1.235 local terms energy: -337.514735 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -94.377 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1050.557355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.557355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.678719 (E_RNA) where: Base-Base interactions energy: -735.525 where: short stacking energy: -312.710 Base-Backbone interact. energy: 1.296 local terms energy: -320.449375 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -93.407 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1017.729178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.729178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.231339 (E_RNA) where: Base-Base interactions energy: -701.695 where: short stacking energy: -299.385 Base-Backbone interact. energy: -0.524 local terms energy: -323.011952 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -70.858 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -88.198 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -965.080783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.080783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.988740 (E_RNA) where: Base-Base interactions energy: -656.307 where: short stacking energy: -287.422 Base-Backbone interact. energy: 0.249 local terms energy: -315.931132 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -73.310 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -80.437 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -960.322131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.322131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.802615 (E_RNA) where: Base-Base interactions energy: -677.866 where: short stacking energy: -282.305 Base-Backbone interact. energy: 0.241 local terms energy: -286.178300 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -890.275000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.275000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.044220 (E_RNA) where: Base-Base interactions energy: -634.372 where: short stacking energy: -250.695 Base-Backbone interact. energy: -2.141 local terms energy: -260.530484 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1324.196965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.196965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.648717 (E_RNA) where: Base-Base interactions energy: -947.945 where: short stacking energy: -391.001 Base-Backbone interact. energy: -0.656 local terms energy: -376.048008 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -104.699 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1308.877154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.877154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.643375 (E_RNA) where: Base-Base interactions energy: -931.134 where: short stacking energy: -384.265 Base-Backbone interact. energy: -0.337 local terms energy: -378.172428 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -73.599 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -117.993 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1194.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.804255 (E_RNA) where: Base-Base interactions energy: -834.082 where: short stacking energy: -357.442 Base-Backbone interact. energy: -0.559 local terms energy: -361.163684 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -109.859 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1157.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.662662 (E_RNA) where: Base-Base interactions energy: -804.746 where: short stacking energy: -325.108 Base-Backbone interact. energy: 1.794 local terms energy: -355.710545 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -98.708 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1119.220970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.220970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.525395 (E_RNA) where: Base-Base interactions energy: -781.044 where: short stacking energy: -326.874 Base-Backbone interact. energy: -1.413 local terms energy: -340.068914 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -69.257 flat angles P-C4'-P energy: -57.143 tors. eta vs tors. theta energy: -92.143 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1051.462189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.462189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.454320 (E_RNA) where: Base-Base interactions energy: -729.749 where: short stacking energy: -311.365 Base-Backbone interact. energy: -0.460 local terms energy: -323.244889 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -77.925 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -79.331 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1050.431948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.431948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.817057 (E_RNA) where: Base-Base interactions energy: -729.632 where: short stacking energy: -310.686 Base-Backbone interact. energy: 0.496 local terms energy: -326.680643 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -48.032 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -922.554182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.554182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.920617 (E_RNA) where: Base-Base interactions energy: -620.311 where: short stacking energy: -255.276 Base-Backbone interact. energy: -0.917 local terms energy: -311.693374 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 10.366 (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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -919.181524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.181524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.690799 (E_RNA) where: Base-Base interactions energy: -634.067 where: short stacking energy: -265.581 Base-Backbone interact. energy: -0.693 local terms energy: -292.931420 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -864.624097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.061656 (E_RNA) where: Base-Base interactions energy: -620.410 where: short stacking energy: -242.060 Base-Backbone interact. energy: -0.997 local terms energy: -248.654492 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1315.392085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.392085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.232520 (E_RNA) where: Base-Base interactions energy: -917.171 where: short stacking energy: -372.111 Base-Backbone interact. energy: -0.385 local terms energy: -398.676445 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -72.146 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -61.321 tors. eta vs tors. theta energy: -110.042 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1308.595143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.595143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.516292 (E_RNA) where: Base-Base interactions energy: -926.107 where: short stacking energy: -394.715 Base-Backbone interact. energy: -0.806 local terms energy: -382.603102 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -69.891 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -114.297 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1217.204396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.204396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.708282 (E_RNA) where: Base-Base interactions energy: -863.163 where: short stacking energy: -377.617 Base-Backbone interact. energy: -0.217 local terms energy: -354.328254 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1132.952897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.952897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.930830 (E_RNA) where: Base-Base interactions energy: -784.693 where: short stacking energy: -326.255 Base-Backbone interact. energy: 2.204 local terms energy: -353.441492 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -92.501 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1163.455820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.455820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.262757 (E_RNA) where: Base-Base interactions energy: -814.179 where: short stacking energy: -326.619 Base-Backbone interact. energy: 3.659 local terms energy: -354.742981 where: bonds (distance) C4'-P energy: -73.562 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -93.551 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1034.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.677775 (E_RNA) where: Base-Base interactions energy: -726.157 where: short stacking energy: -307.101 Base-Backbone interact. energy: -0.433 local terms energy: -309.088019 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -83.910 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1062.437948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.437948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.296253 (E_RNA) where: Base-Base interactions energy: -733.229 where: short stacking energy: -311.899 Base-Backbone interact. energy: -0.772 local terms energy: -332.295105 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -91.732 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -948.052276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.052276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.097470 (E_RNA) where: Base-Base interactions energy: -654.296 where: short stacking energy: -247.935 Base-Backbone interact. energy: -0.093 local terms energy: -299.708807 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -71.914 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -874.754337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.754337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.956249 (E_RNA) where: Base-Base interactions energy: -612.937 where: short stacking energy: -249.825 Base-Backbone interact. energy: -1.302 local terms energy: -275.716663 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 15.202 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -895.760642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.760642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.441326 (E_RNA) where: Base-Base interactions energy: -640.878 where: short stacking energy: -271.757 Base-Backbone interact. energy: 4.629 local terms energy: -264.192049 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1325.790548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.790548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.404058 (E_RNA) where: Base-Base interactions energy: -921.065 where: short stacking energy: -379.904 Base-Backbone interact. energy: -1.118 local terms energy: -404.220623 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -76.920 flat angles C4'-P-C4' energy: -86.886 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -115.258 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1305.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.756191 (E_RNA) where: Base-Base interactions energy: -942.066 where: short stacking energy: -394.210 Base-Backbone interact. energy: -0.410 local terms energy: -363.279652 where: bonds (distance) C4'-P energy: -61.004 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -115.976 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1217.680562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.680562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.880959 (E_RNA) where: Base-Base interactions energy: -834.332 where: short stacking energy: -349.450 Base-Backbone interact. energy: -1.625 local terms energy: -382.923726 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -107.877 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1135.050247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.050247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.151055 (E_RNA) where: Base-Base interactions energy: -802.775 where: short stacking energy: -320.836 Base-Backbone interact. energy: -2.717 local terms energy: -331.659396 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -93.589 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1144.609237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.609237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.977844 (E_RNA) where: Base-Base interactions energy: -784.218 where: short stacking energy: -323.500 Base-Backbone interact. energy: -2.165 local terms energy: -361.594803 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -54.989 tors. eta vs tors. theta energy: -100.259 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1046.517668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.517668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.951905 (E_RNA) where: Base-Base interactions energy: -736.147 where: short stacking energy: -296.631 Base-Backbone interact. energy: 0.332 local terms energy: -312.136470 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -78.465 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1030.494809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.494809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.709628 (E_RNA) where: Base-Base interactions energy: -708.318 where: short stacking energy: -301.768 Base-Backbone interact. energy: 0.346 local terms energy: -326.738084 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -89.910 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -965.852485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.852485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.108519 (E_RNA) where: Base-Base interactions energy: -667.728 where: short stacking energy: -279.379 Base-Backbone interact. energy: -1.408 local terms energy: -304.971867 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -917.181531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.181531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.896541 (E_RNA) where: Base-Base interactions energy: -643.664 where: short stacking energy: -270.118 Base-Backbone interact. energy: 1.604 local terms energy: -279.836087 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -73.668 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -896.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.081160 (E_RNA) where: Base-Base interactions energy: -614.198 where: short stacking energy: -231.693 Base-Backbone interact. energy: -0.844 local terms energy: -292.038405 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: 10.526 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1345.388901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.388901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.596318 (E_RNA) where: Base-Base interactions energy: -945.133 where: short stacking energy: -394.216 Base-Backbone interact. energy: -0.589 local terms energy: -399.874297 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -88.437 flat angles P-C4'-P energy: -58.308 tors. eta vs tors. theta energy: -111.450 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1315.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.320432 (E_RNA) where: Base-Base interactions energy: -907.170 where: short stacking energy: -387.426 Base-Backbone interact. energy: -0.840 local terms energy: -408.309885 where: bonds (distance) C4'-P energy: -71.951 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -115.806 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1230.972503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.972503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.608027 (E_RNA) where: Base-Base interactions energy: -865.040 where: short stacking energy: -374.606 Base-Backbone interact. energy: -1.027 local terms energy: -365.541694 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -79.884 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -115.677 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1184.352581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.352581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.074837 (E_RNA) where: Base-Base interactions energy: -827.138 where: short stacking energy: -358.194 Base-Backbone interact. energy: -2.282 local terms energy: -355.654166 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -103.414 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1126.074451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.074451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.724052 (E_RNA) where: Base-Base interactions energy: -781.712 where: short stacking energy: -334.990 Base-Backbone interact. energy: -3.463 local terms energy: -343.549144 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -91.296 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1076.089002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.089002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.658524 (E_RNA) where: Base-Base interactions energy: -772.242 where: short stacking energy: -322.967 Base-Backbone interact. energy: -2.084 local terms energy: -303.333079 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -93.000 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1005.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.116451 (E_RNA) where: Base-Base interactions energy: -709.020 where: short stacking energy: -300.427 Base-Backbone interact. energy: -1.245 local terms energy: -300.852312 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -81.452 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -954.950434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.950434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.208325 (E_RNA) where: Base-Base interactions energy: -679.355 where: short stacking energy: -277.577 Base-Backbone interact. energy: -1.577 local terms energy: -284.276386 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -76.520 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -912.565246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.565246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.296167 (E_RNA) where: Base-Base interactions energy: -638.764 where: short stacking energy: -273.541 Base-Backbone interact. energy: 2.268 local terms energy: -283.800036 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -73.673 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -898.530329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.530329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.725975 (E_RNA) where: Base-Base interactions energy: -623.412 where: short stacking energy: -261.089 Base-Backbone interact. energy: -1.042 local terms energy: -283.272261 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1321.431830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.431830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.752421 (E_RNA) where: Base-Base interactions energy: -927.366 where: short stacking energy: -388.435 Base-Backbone interact. energy: -1.285 local terms energy: -393.101522 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -112.033 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1290.741802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.375158 (E_RNA) where: Base-Base interactions energy: -924.999 where: short stacking energy: -383.434 Base-Backbone interact. energy: 0.661 local terms energy: -367.036789 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1242.310145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.310145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.515182 (E_RNA) where: Base-Base interactions energy: -866.548 where: short stacking energy: -380.272 Base-Backbone interact. energy: -0.638 local terms energy: -376.328768 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -112.132 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1145.871284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.871284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.801403 (E_RNA) where: Base-Base interactions energy: -803.172 where: short stacking energy: -336.031 Base-Backbone interact. energy: 1.142 local terms energy: -344.771086 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -81.385 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -103.417 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1109.444362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.444362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.180616 (E_RNA) where: Base-Base interactions energy: -772.608 where: short stacking energy: -323.130 Base-Backbone interact. energy: 0.498 local terms energy: -340.070069 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -90.480 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1082.261647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.261647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.194870 (E_RNA) where: Base-Base interactions energy: -762.167 where: short stacking energy: -314.569 Base-Backbone interact. energy: -1.866 local terms energy: -319.161621 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -65.905 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -88.917 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1018.852360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.852360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.372772 (E_RNA) where: Base-Base interactions energy: -705.271 where: short stacking energy: -289.199 Base-Backbone interact. energy: 0.853 local terms energy: -319.954972 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -966.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.464748 (E_RNA) where: Base-Base interactions energy: -665.540 where: short stacking energy: -282.625 Base-Backbone interact. energy: 0.853 local terms energy: -309.777257 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -893.538481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.538481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.869728 (E_RNA) where: Base-Base interactions energy: -622.105 where: short stacking energy: -248.402 Base-Backbone interact. energy: -1.866 local terms energy: -276.898794 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 7.331 (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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -887.447402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.447402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.389777 (E_RNA) where: Base-Base interactions energy: -633.303 where: short stacking energy: -256.191 Base-Backbone interact. energy: -1.167 local terms energy: -259.919967 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1313.006747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.006747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.558067 (E_RNA) where: Base-Base interactions energy: -940.050 where: short stacking energy: -391.289 Base-Backbone interact. energy: 0.996 local terms energy: -374.504230 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -107.730 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1290.257259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.257259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.188059 (E_RNA) where: Base-Base interactions energy: -929.685 where: short stacking energy: -390.062 Base-Backbone interact. energy: 0.456 local terms energy: -361.958963 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -111.496 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1260.934765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.934765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.016209 (E_RNA) where: Base-Base interactions energy: -888.142 where: short stacking energy: -376.380 Base-Backbone interact. energy: -1.400 local terms energy: -372.473966 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -113.519 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1187.417057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.417057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.528705 (E_RNA) where: Base-Base interactions energy: -823.454 where: short stacking energy: -355.502 Base-Backbone interact. energy: 0.560 local terms energy: -367.635272 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -78.959 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -105.212 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1113.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.686396 (E_RNA) where: Base-Base interactions energy: -772.272 where: short stacking energy: -319.128 Base-Backbone interact. energy: -1.731 local terms energy: -340.683712 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1102.125230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.125230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.302047 (E_RNA) where: Base-Base interactions energy: -763.611 where: short stacking energy: -322.957 Base-Backbone interact. energy: -2.147 local terms energy: -338.543977 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -94.025 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1021.773903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.773903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.134893 (E_RNA) where: Base-Base interactions energy: -712.874 where: short stacking energy: -287.711 Base-Backbone interact. energy: -2.217 local terms energy: -312.044159 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -935.609825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.609825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.799103 (E_RNA) where: Base-Base interactions energy: -649.509 where: short stacking energy: -260.767 Base-Backbone interact. energy: -0.988 local terms energy: -294.301437 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -83.716 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -877.009985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.009985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.605448 (E_RNA) where: Base-Base interactions energy: -607.963 where: short stacking energy: -251.160 Base-Backbone interact. energy: -1.901 local terms energy: -278.740935 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 11.595 (S_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: 149 Temperature: 1.350000 Total energy: -919.371473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.371473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.273712 (E_RNA) where: Base-Base interactions energy: -658.027 where: short stacking energy: -277.849 Base-Backbone interact. energy: -0.407 local terms energy: -270.839914 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -78.872 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1326.789822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.789822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.793739 (E_RNA) where: Base-Base interactions energy: -938.387 where: short stacking energy: -383.069 Base-Backbone interact. energy: 0.158 local terms energy: -389.565345 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -55.768 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1291.702894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.702894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.533158 (E_RNA) where: Base-Base interactions energy: -905.416 where: short stacking energy: -372.959 Base-Backbone interact. energy: -2.142 local terms energy: -384.974981 where: bonds (distance) C4'-P energy: -64.014 bonds (distance) P-C4' energy: -70.401 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -115.234 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1243.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.379121 (E_RNA) where: Base-Base interactions energy: -861.168 where: short stacking energy: -352.653 Base-Backbone interact. energy: -2.512 local terms energy: -381.698938 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -77.039 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -117.397 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1159.211066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.211066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.320140 (E_RNA) where: Base-Base interactions energy: -820.666 where: short stacking energy: -344.002 Base-Backbone interact. energy: -0.932 local terms energy: -340.722127 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -96.587 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1127.006641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.006641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.230928 (E_RNA) where: Base-Base interactions energy: -770.100 where: short stacking energy: -342.432 Base-Backbone interact. energy: -1.041 local terms energy: -357.090154 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -50.485 tors. eta vs tors. theta energy: -101.695 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1087.533298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.533298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.051779 (E_RNA) where: Base-Base interactions energy: -758.229 where: short stacking energy: -324.969 Base-Backbone interact. energy: -0.003 local terms energy: -333.819263 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -76.640 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -98.117 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1000.863538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.863538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.685450 (E_RNA) where: Base-Base interactions energy: -694.890 where: short stacking energy: -289.080 Base-Backbone interact. energy: -1.670 local terms energy: -309.124756 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -69.081 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -936.539532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.539532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.421790 (E_RNA) where: Base-Base interactions energy: -671.350 where: short stacking energy: -280.282 Base-Backbone interact. energy: 1.463 local terms energy: -275.535287 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -906.224953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.224953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.531487 (E_RNA) where: Base-Base interactions energy: -631.125 where: short stacking energy: -266.805 Base-Backbone interact. energy: 5.390 local terms energy: -287.797055 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -908.144896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.144896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.861803 (E_RNA) where: Base-Base interactions energy: -645.862 where: short stacking energy: -265.881 Base-Backbone interact. energy: -1.188 local terms energy: -267.812106 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1331.123267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.123267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.754695 (E_RNA) where: Base-Base interactions energy: -935.588 where: short stacking energy: -379.297 Base-Backbone interact. energy: -0.125 local terms energy: -396.042313 where: bonds (distance) C4'-P energy: -77.413 bonds (distance) P-C4' energy: -72.943 flat angles C4'-P-C4' energy: -84.382 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -108.426 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1309.836303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.836303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.331321 (E_RNA) where: Base-Base interactions energy: -925.380 where: short stacking energy: -392.990 Base-Backbone interact. energy: -2.916 local terms energy: -382.035265 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -69.955 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1234.825278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.825278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.286527 (E_RNA) where: Base-Base interactions energy: -859.617 where: short stacking energy: -371.112 Base-Backbone interact. energy: 0.269 local terms energy: -375.937870 where: bonds (distance) C4'-P energy: -67.254 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -78.302 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -105.310 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1124.961000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.961000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.672315 (E_RNA) where: Base-Base interactions energy: -795.090 where: short stacking energy: -346.444 Base-Backbone interact. energy: 1.012 local terms energy: -331.594094 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -103.140 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1108.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.487181 (E_RNA) where: Base-Base interactions energy: -768.238 where: short stacking energy: -322.374 Base-Backbone interact. energy: 0.178 local terms energy: -345.426984 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -73.196 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1121.265213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.265213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.002968 (E_RNA) where: Base-Base interactions energy: -763.205 where: short stacking energy: -307.804 Base-Backbone interact. energy: -1.239 local terms energy: -359.558738 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -93.590 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -995.387843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.387843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.364840 (E_RNA) where: Base-Base interactions energy: -684.917 where: short stacking energy: -271.955 Base-Backbone interact. energy: -0.402 local terms energy: -313.046820 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -79.474 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -952.895375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.895375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.638171 (E_RNA) where: Base-Base interactions energy: -677.228 where: short stacking energy: -278.202 Base-Backbone interact. energy: 1.895 local terms energy: -283.305254 where: bonds (distance) C4'-P energy: -61.616 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -69.955 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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -860.828074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.828074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.329397 (E_RNA) where: Base-Base interactions energy: -627.963 where: short stacking energy: -251.760 Base-Backbone interact. energy: -0.610 local terms energy: -237.757108 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -872.819690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.819690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.386181 (E_RNA) where: Base-Base interactions energy: -604.764 where: short stacking energy: -248.116 Base-Backbone interact. energy: 0.900 local terms energy: -278.522250 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 9.566 (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: 152 Temperature: 0.900000 Total energy: -1338.448714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.448714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.526547 (E_RNA) where: Base-Base interactions energy: -944.105 where: short stacking energy: -374.755 Base-Backbone interact. energy: -2.082 local terms energy: -393.339923 where: bonds (distance) C4'-P energy: -77.103 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -80.936 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -108.012 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1319.991548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.991548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.287409 (E_RNA) where: Base-Base interactions energy: -930.608 where: short stacking energy: -385.760 Base-Backbone interact. energy: -0.715 local terms energy: -388.964530 where: bonds (distance) C4'-P energy: -68.696 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -74.305 flat angles P-C4'-P energy: -53.607 tors. eta vs tors. theta energy: -120.666 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1242.901537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.901537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.173574 (E_RNA) where: Base-Base interactions energy: -864.899 where: short stacking energy: -379.426 Base-Backbone interact. energy: -1.197 local terms energy: -378.077161 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -60.951 tors. eta vs tors. theta energy: -115.343 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1135.363689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.363689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.447099 (E_RNA) where: Base-Base interactions energy: -792.222 where: short stacking energy: -335.117 Base-Backbone interact. energy: 0.127 local terms energy: -344.352179 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -103.254 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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1118.594741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.594741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.378092 (E_RNA) where: Base-Base interactions energy: -788.162 where: short stacking energy: -328.859 Base-Backbone interact. energy: -1.489 local terms energy: -330.726791 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1074.085341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.085341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.156945 (E_RNA) where: Base-Base interactions energy: -731.895 where: short stacking energy: -308.264 Base-Backbone interact. energy: -0.834 local terms energy: -343.427355 where: bonds (distance) C4'-P energy: -66.377 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: 2.072 (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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -995.485264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.485264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.719705 (E_RNA) where: Base-Base interactions energy: -683.036 where: short stacking energy: -276.994 Base-Backbone interact. energy: -0.761 local terms energy: -316.922311 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -909.311436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.301012 (E_RNA) where: Base-Base interactions energy: -632.848 where: short stacking energy: -271.158 Base-Backbone interact. energy: 3.436 local terms energy: -285.889186 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -884.899072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.899072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.345265 (E_RNA) where: Base-Base interactions energy: -612.175 where: short stacking energy: -226.995 Base-Backbone interact. energy: 0.302 local terms energy: -278.471832 where: bonds (distance) C4'-P energy: -59.051 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 5.446 (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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -880.887082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.887082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.394737 (E_RNA) where: Base-Base interactions energy: -637.747 where: short stacking energy: -253.335 Base-Backbone interact. energy: 0.350 local terms energy: -253.997742 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 10.508 (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: 153 Temperature: 0.900000 Total energy: -1328.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.177604 (E_RNA) where: Base-Base interactions energy: -958.186 where: short stacking energy: -404.993 Base-Backbone interact. energy: 1.219 local terms energy: -372.210188 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -108.672 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1294.462191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.462191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.455006 (E_RNA) where: Base-Base interactions energy: -916.822 where: short stacking energy: -372.309 Base-Backbone interact. energy: -0.567 local terms energy: -378.066731 where: bonds (distance) C4'-P energy: -69.133 bonds (distance) P-C4' energy: -71.429 flat angles C4'-P-C4' energy: -74.937 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -113.477 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1220.868094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.868094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.168768 (E_RNA) where: Base-Base interactions energy: -854.643 where: short stacking energy: -368.090 Base-Backbone interact. energy: -0.419 local terms energy: -367.107395 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -75.822 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -113.929 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1134.764099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.764099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.358699 (E_RNA) where: Base-Base interactions energy: -789.520 where: short stacking energy: -337.388 Base-Backbone interact. energy: -1.543 local terms energy: -346.296212 where: bonds (distance) C4'-P energy: -67.772 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -52.579 tors. eta vs tors. theta energy: -98.818 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1157.167420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.167420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.209289 (E_RNA) where: Base-Base interactions energy: -813.548 where: short stacking energy: -349.419 Base-Backbone interact. energy: -1.051 local terms energy: -347.609628 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -100.376 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1093.183208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.183208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.878706 (E_RNA) where: Base-Base interactions energy: -758.336 where: short stacking energy: -303.878 Base-Backbone interact. energy: 1.235 local terms energy: -338.778312 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -74.972 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1023.554328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.554328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.508399 (E_RNA) where: Base-Base interactions energy: -704.210 where: short stacking energy: -289.173 Base-Backbone interact. energy: 4.526 local terms energy: -325.824290 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -91.685 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -918.582463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.582463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.992515 (E_RNA) where: Base-Base interactions energy: -650.005 where: short stacking energy: -260.109 Base-Backbone interact. energy: 6.176 local terms energy: -293.163750 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: 18.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -882.244999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.244999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.924917 (E_RNA) where: Base-Base interactions energy: -598.791 where: short stacking energy: -243.532 Base-Backbone interact. energy: -0.854 local terms energy: -290.279123 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -882.910877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.910877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.963438 (E_RNA) where: Base-Base interactions energy: -604.904 where: short stacking energy: -228.878 Base-Backbone interact. energy: -1.635 local terms energy: -282.424103 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -72.784 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1320.926892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.926892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.364195 (E_RNA) where: Base-Base interactions energy: -933.488 where: short stacking energy: -387.221 Base-Backbone interact. energy: 1.653 local terms energy: -389.529149 where: bonds (distance) C4'-P energy: -71.124 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -112.169 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1306.317112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.317112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.877236 (E_RNA) where: Base-Base interactions energy: -913.353 where: short stacking energy: -375.092 Base-Backbone interact. energy: 0.160 local terms energy: -393.684528 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -68.857 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -117.947 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1186.974430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.974430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.861038 (E_RNA) where: Base-Base interactions energy: -827.429 where: short stacking energy: -336.075 Base-Backbone interact. energy: -1.331 local terms energy: -359.100802 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -69.408 flat angles C4'-P-C4' energy: -75.183 flat angles P-C4'-P energy: -62.229 tors. eta vs tors. theta energy: -89.774 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1211.118393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.118393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.961602 (E_RNA) where: Base-Base interactions energy: -844.949 where: short stacking energy: -360.832 Base-Backbone interact. energy: -4.515 local terms energy: -362.497387 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -68.597 flat angles C4'-P-C4' energy: -86.039 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -101.101 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1146.118600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.118600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.524951 (E_RNA) where: Base-Base interactions energy: -811.513 where: short stacking energy: -343.572 Base-Backbone interact. energy: 3.124 local terms energy: -341.135829 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -99.490 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1075.032871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.032871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.821437 (E_RNA) where: Base-Base interactions energy: -752.266 where: short stacking energy: -303.914 Base-Backbone interact. energy: 0.012 local terms energy: -326.567054 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -81.229 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -972.892249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.892249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.622364 (E_RNA) where: Base-Base interactions energy: -676.656 where: short stacking energy: -290.273 Base-Backbone interact. energy: -0.205 local terms energy: -300.761400 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: 4.730 (S_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: 154 Temperature: 1.250000 Total energy: -950.633474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.633474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.735799 (E_RNA) where: Base-Base interactions energy: -687.779 where: short stacking energy: -288.591 Base-Backbone interact. energy: -3.373 local terms energy: -261.584292 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -74.272 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -906.988569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.988569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.408097 (E_RNA) where: Base-Base interactions energy: -636.307 where: short stacking energy: -247.800 Base-Backbone interact. energy: -3.584 local terms energy: -274.516857 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -884.165292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.165292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.412421 (E_RNA) where: Base-Base interactions energy: -630.044 where: short stacking energy: -262.999 Base-Backbone interact. energy: -0.267 local terms energy: -263.101268 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1335.150302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.150302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.571603 (E_RNA) where: Base-Base interactions energy: -946.178 where: short stacking energy: -408.135 Base-Backbone interact. energy: -1.715 local terms energy: -387.678985 where: bonds (distance) C4'-P energy: -67.226 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -113.062 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1311.401384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.401384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.550477 (E_RNA) where: Base-Base interactions energy: -913.102 where: short stacking energy: -383.106 Base-Backbone interact. energy: -0.316 local terms energy: -399.132552 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -74.247 flat angles C4'-P-C4' energy: -78.226 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -121.846 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1209.355911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.355911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.640408 (E_RNA) where: Base-Base interactions energy: -851.895 where: short stacking energy: -358.111 Base-Backbone interact. energy: -0.108 local terms energy: -358.637419 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -111.017 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1184.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.402380 (E_RNA) where: Base-Base interactions energy: -830.861 where: short stacking energy: -348.510 Base-Backbone interact. energy: -1.066 local terms energy: -354.475460 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -103.281 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1132.037441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.037441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.277869 (E_RNA) where: Base-Base interactions energy: -779.392 where: short stacking energy: -330.675 Base-Backbone interact. energy: -0.827 local terms energy: -354.058353 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1071.832035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.832035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.818704 (E_RNA) where: Base-Base interactions energy: -734.834 where: short stacking energy: -307.929 Base-Backbone interact. energy: -1.666 local terms energy: -338.318218 where: bonds (distance) C4'-P energy: -67.948 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -83.185 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1026.050433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.739886 (E_RNA) where: Base-Base interactions energy: -695.609 where: short stacking energy: -299.476 Base-Backbone interact. energy: -1.318 local terms energy: -331.813569 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -90.940 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -959.059948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.059948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.288826 (E_RNA) where: Base-Base interactions energy: -678.864 where: short stacking energy: -284.766 Base-Backbone interact. energy: -0.856 local terms energy: -282.568286 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -890.641908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.641908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.774163 (E_RNA) where: Base-Base interactions energy: -635.201 where: short stacking energy: -256.391 Base-Backbone interact. energy: -1.502 local terms energy: -259.070937 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -880.955487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.746926 (E_RNA) where: Base-Base interactions energy: -614.594 where: short stacking energy: -237.707 Base-Backbone interact. energy: -1.204 local terms energy: -269.948133 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -50.016 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1325.241990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.241990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.966707 (E_RNA) where: Base-Base interactions energy: -923.246 where: short stacking energy: -382.392 Base-Backbone interact. energy: 0.248 local terms energy: -402.968580 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -81.573 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -123.196 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1300.943617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.943617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.675307 (E_RNA) where: Base-Base interactions energy: -935.036 where: short stacking energy: -386.096 Base-Backbone interact. energy: -1.361 local terms energy: -365.278639 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -78.760 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -110.631 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1215.722627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.722627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.665078 (E_RNA) where: Base-Base interactions energy: -860.195 where: short stacking energy: -359.358 Base-Backbone interact. energy: -0.428 local terms energy: -356.041792 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -109.890 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1172.214708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.214708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.209894 (E_RNA) where: Base-Base interactions energy: -816.777 where: short stacking energy: -344.185 Base-Backbone interact. energy: -1.699 local terms energy: -357.733610 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -104.033 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1097.223569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.223569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.022967 (E_RNA) where: Base-Base interactions energy: -778.744 where: short stacking energy: -332.360 Base-Backbone interact. energy: 1.565 local terms energy: -323.844003 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -93.287 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1086.140667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.140667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.089554 (E_RNA) where: Base-Base interactions energy: -770.028 where: short stacking energy: -327.318 Base-Backbone interact. energy: -0.123 local terms energy: -319.939052 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -71.295 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -84.145 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1008.682862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.682862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.090828 (E_RNA) where: Base-Base interactions energy: -685.997 where: short stacking energy: -281.388 Base-Backbone interact. energy: -2.287 local terms energy: -324.806903 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -77.870 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -968.236985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.236985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.766087 (E_RNA) where: Base-Base interactions energy: -678.030 where: short stacking energy: -272.017 Base-Backbone interact. energy: 2.950 local terms energy: -294.686011 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -900.831189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.383797 (E_RNA) where: Base-Base interactions energy: -634.067 where: short stacking energy: -242.413 Base-Backbone interact. energy: 1.840 local terms energy: -276.157287 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -886.940792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.940792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.753688 (E_RNA) where: Base-Base interactions energy: -625.916 where: short stacking energy: -258.060 Base-Backbone interact. energy: -0.889 local terms energy: -271.948546 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1347.396122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.396122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.137580 (E_RNA) where: Base-Base interactions energy: -950.457 where: short stacking energy: -414.008 Base-Backbone interact. energy: -0.098 local terms energy: -397.583087 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -77.665 flat angles P-C4'-P energy: -62.475 tors. eta vs tors. theta energy: -121.746 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1301.236788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.236788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.866812 (E_RNA) where: Base-Base interactions energy: -915.288 where: short stacking energy: -372.856 Base-Backbone interact. energy: -0.866 local terms energy: -385.712594 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -74.649 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -113.996 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1190.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.513981 (E_RNA) where: Base-Base interactions energy: -822.512 where: short stacking energy: -355.304 Base-Backbone interact. energy: -1.934 local terms energy: -368.068284 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -104.965 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1178.534694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.888688 (E_RNA) where: Base-Base interactions energy: -816.671 where: short stacking energy: -339.936 Base-Backbone interact. energy: -1.350 local terms energy: -361.866958 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -76.369 flat angles C4'-P-C4' energy: -80.554 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -105.437 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1105.254572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.254572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.306552 (E_RNA) where: Base-Base interactions energy: -765.645 where: short stacking energy: -311.883 Base-Backbone interact. energy: -3.586 local terms energy: -337.076173 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -92.096 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1040.571235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.571235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.264455 (E_RNA) where: Base-Base interactions energy: -727.340 where: short stacking energy: -311.400 Base-Backbone interact. energy: -2.193 local terms energy: -318.730763 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1053.645849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.645849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.320387 (E_RNA) where: Base-Base interactions energy: -739.138 where: short stacking energy: -297.323 Base-Backbone interact. energy: -2.023 local terms energy: -314.158904 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -68.967 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -77.945 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -965.974883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.974883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.512151 (E_RNA) where: Base-Base interactions energy: -669.739 where: short stacking energy: -288.021 Base-Backbone interact. energy: -0.033 local terms energy: -300.739536 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -75.213 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -862.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.948155 (E_RNA) where: Base-Base interactions energy: -596.733 where: short stacking energy: -241.482 Base-Backbone interact. energy: 1.242 local terms energy: -273.456491 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -884.987217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.987217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.611858 (E_RNA) where: Base-Base interactions energy: -607.485 where: short stacking energy: -262.307 Base-Backbone interact. energy: 3.514 local terms energy: -290.640802 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: 9.625 (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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1334.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.043192 (E_RNA) where: Base-Base interactions energy: -936.085 where: short stacking energy: -389.559 Base-Backbone interact. energy: -1.789 local terms energy: -397.169346 where: bonds (distance) C4'-P energy: -73.048 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -88.934 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1325.782289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.782289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.811712 (E_RNA) where: Base-Base interactions energy: -941.238 where: short stacking energy: -386.899 Base-Backbone interact. energy: -2.056 local terms energy: -383.517435 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -116.787 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1197.869426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.869426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.313935 (E_RNA) where: Base-Base interactions energy: -834.438 where: short stacking energy: -356.424 Base-Backbone interact. energy: -1.733 local terms energy: -367.142508 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -74.436 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -106.258 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1181.856374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.856374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.585128 (E_RNA) where: Base-Base interactions energy: -827.055 where: short stacking energy: -368.568 Base-Backbone interact. energy: -0.769 local terms energy: -354.760252 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -68.782 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -108.451 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1085.770647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.770647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.359517 (E_RNA) where: Base-Base interactions energy: -749.713 where: short stacking energy: -319.217 Base-Backbone interact. energy: -2.037 local terms energy: -340.608801 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -95.261 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1090.704786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.704786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.412214 (E_RNA) where: Base-Base interactions energy: -754.691 where: short stacking energy: -322.595 Base-Backbone interact. energy: -0.652 local terms energy: -337.069369 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -94.722 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1050.112719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.112719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.290055 (E_RNA) where: Base-Base interactions energy: -738.256 where: short stacking energy: -299.809 Base-Backbone interact. energy: -1.789 local terms energy: -313.244931 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -991.236419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.236419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.890206 (E_RNA) where: Base-Base interactions energy: -691.174 where: short stacking energy: -291.083 Base-Backbone interact. energy: -0.910 local terms energy: -304.806923 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -906.591253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.591253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.395678 (E_RNA) where: Base-Base interactions energy: -642.513 where: short stacking energy: -270.880 Base-Backbone interact. energy: 0.704 local terms energy: -276.587193 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -867.190943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.190943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.821009 (E_RNA) where: Base-Base interactions energy: -594.457 where: short stacking energy: -243.763 Base-Backbone interact. energy: -1.636 local terms energy: -280.727480 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -69.470 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1305.632313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.632313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.552815 (E_RNA) where: Base-Base interactions energy: -914.117 where: short stacking energy: -381.048 Base-Backbone interact. energy: -1.731 local terms energy: -390.704864 where: bonds (distance) C4'-P energy: -70.318 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -109.603 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1316.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.646653 (E_RNA) where: Base-Base interactions energy: -924.445 where: short stacking energy: -402.073 Base-Backbone interact. energy: -0.464 local terms energy: -391.738131 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -84.413 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -120.908 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1195.947124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.947124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.025721 (E_RNA) where: Base-Base interactions energy: -820.417 where: short stacking energy: -345.450 Base-Backbone interact. energy: -0.958 local terms energy: -375.650984 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -61.230 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1186.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.082782 (E_RNA) where: Base-Base interactions energy: -840.125 where: short stacking energy: -364.474 Base-Backbone interact. energy: -0.633 local terms energy: -346.324778 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -81.771 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -108.460 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1079.196972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.120417 (E_RNA) where: Base-Base interactions energy: -768.085 where: short stacking energy: -319.115 Base-Backbone interact. energy: -0.018 local terms energy: -314.016850 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -89.121 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1096.044273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.044273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.439052 (E_RNA) where: Base-Base interactions energy: -751.412 where: short stacking energy: -330.301 Base-Backbone interact. energy: 1.146 local terms energy: -350.173551 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -96.502 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1013.267545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.267545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.617265 (E_RNA) where: Base-Base interactions energy: -706.050 where: short stacking energy: -303.267 Base-Backbone interact. energy: -1.006 local terms energy: -312.561054 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -87.435 Dist. restrs. and SS energy: 6.350 (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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1002.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.592973 (E_RNA) where: Base-Base interactions energy: -706.557 where: short stacking energy: -292.169 Base-Backbone interact. energy: -0.391 local terms energy: -297.644215 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -893.944329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.944329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.979720 (E_RNA) where: Base-Base interactions energy: -621.403 where: short stacking energy: -256.237 Base-Backbone interact. energy: -1.114 local terms energy: -281.462506 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -887.895347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.895347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.730328 (E_RNA) where: Base-Base interactions energy: -640.306 where: short stacking energy: -239.055 Base-Backbone interact. energy: 3.081 local terms energy: -257.505197 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 6.835 (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: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1314.150940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.150940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.722165 (E_RNA) where: Base-Base interactions energy: -930.938 where: short stacking energy: -390.408 Base-Backbone interact. energy: -1.335 local terms energy: -382.449016 where: bonds (distance) C4'-P energy: -70.509 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -84.142 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -113.333 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1300.753320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.753320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.348584 (E_RNA) where: Base-Base interactions energy: -915.004 where: short stacking energy: -381.532 Base-Backbone interact. energy: -1.894 local terms energy: -384.450948 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -62.881 tors. eta vs tors. theta energy: -115.768 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1204.062515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.062515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.730465 (E_RNA) where: Base-Base interactions energy: -853.554 where: short stacking energy: -350.443 Base-Backbone interact. energy: 1.104 local terms energy: -354.280923 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -97.959 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: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1210.128960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.128960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.583729 (E_RNA) where: Base-Base interactions energy: -832.438 where: short stacking energy: -358.635 Base-Backbone interact. energy: -0.607 local terms energy: -378.538605 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -114.820 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1123.919268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.919268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.329994 (E_RNA) where: Base-Base interactions energy: -786.779 where: short stacking energy: -331.467 Base-Backbone interact. energy: -1.232 local terms energy: -337.318679 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -98.146 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1054.466182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.466182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.136261 (E_RNA) where: Base-Base interactions energy: -728.317 where: short stacking energy: -316.130 Base-Backbone interact. energy: -0.896 local terms energy: -330.922618 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -73.271 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -88.656 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1014.271810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.271810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.237859 (E_RNA) where: Base-Base interactions energy: -705.769 where: short stacking energy: -294.793 Base-Backbone interact. energy: 0.334 local terms energy: -311.802756 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -71.894 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -967.630669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.630669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.937993 (E_RNA) where: Base-Base interactions energy: -662.254 where: short stacking energy: -280.005 Base-Backbone interact. energy: -0.529 local terms energy: -309.154364 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -894.544151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.544151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.961013 (E_RNA) where: Base-Base interactions energy: -624.601 where: short stacking energy: -244.505 Base-Backbone interact. energy: -2.027 local terms energy: -275.333438 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 7.417 (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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -853.410232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.410232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.999823 (E_RNA) where: Base-Base interactions energy: -582.084 where: short stacking energy: -242.428 Base-Backbone interact. energy: 4.037 local terms energy: -280.953164 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1320.630703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.630703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.171602 (E_RNA) where: Base-Base interactions energy: -931.919 where: short stacking energy: -383.965 Base-Backbone interact. energy: 1.882 local terms energy: -391.135172 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -83.179 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -108.779 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1235.793873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.793873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.759890 (E_RNA) where: Base-Base interactions energy: -857.779 where: short stacking energy: -355.827 Base-Backbone interact. energy: -1.463 local terms energy: -377.518261 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -78.423 flat angles P-C4'-P energy: -57.647 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1265.557426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.557426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.184985 (E_RNA) where: Base-Base interactions energy: -891.194 where: short stacking energy: -382.480 Base-Backbone interact. energy: 0.786 local terms energy: -375.777038 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -84.395 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -116.119 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1174.627072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.271272 (E_RNA) where: Base-Base interactions energy: -835.287 where: short stacking energy: -356.805 Base-Backbone interact. energy: -1.018 local terms energy: -339.965710 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -101.708 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1139.613040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.613040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.401536 (E_RNA) where: Base-Base interactions energy: -805.079 where: short stacking energy: -331.032 Base-Backbone interact. energy: -0.730 local terms energy: -337.592455 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -87.255 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1049.662668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.662668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.950855 (E_RNA) where: Base-Base interactions energy: -740.154 where: short stacking energy: -300.003 Base-Backbone interact. energy: -1.130 local terms energy: -309.666827 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1011.104366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.104366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.628776 (E_RNA) where: Base-Base interactions energy: -700.578 where: short stacking energy: -279.528 Base-Backbone interact. energy: -2.636 local terms energy: -310.414480 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -78.661 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1046.749047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.749047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.177335 (E_RNA) where: Base-Base interactions energy: -742.061 where: short stacking energy: -312.046 Base-Backbone interact. energy: -0.393 local terms energy: -306.724245 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -86.581 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -898.541888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.541888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.784234 (E_RNA) where: Base-Base interactions energy: -625.661 where: short stacking energy: -249.286 Base-Backbone interact. energy: -0.151 local terms energy: -283.972363 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: 11.242 (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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -882.657703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.657703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.001591 (E_RNA) where: Base-Base interactions energy: -610.010 where: short stacking energy: -252.449 Base-Backbone interact. energy: -1.160 local terms energy: -281.832450 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 10.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1338.937719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.937719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.835368 (E_RNA) where: Base-Base interactions energy: -954.638 where: short stacking energy: -397.152 Base-Backbone interact. energy: 0.955 local terms energy: -386.151704 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -74.503 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -119.117 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1217.157234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.157234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.692314 (E_RNA) where: Base-Base interactions energy: -856.563 where: short stacking energy: -353.679 Base-Backbone interact. energy: -2.495 local terms energy: -359.634613 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -104.656 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1283.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.987375 (E_RNA) where: Base-Base interactions energy: -906.969 where: short stacking energy: -381.716 Base-Backbone interact. energy: -0.019 local terms energy: -376.999669 where: bonds (distance) C4'-P energy: -76.397 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -84.455 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -113.463 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1166.584978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.584978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.799644 (E_RNA) where: Base-Base interactions energy: -821.355 where: short stacking energy: -349.518 Base-Backbone interact. energy: -0.471 local terms energy: -346.973988 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -108.290 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1134.426297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.426297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.632434 (E_RNA) where: Base-Base interactions energy: -797.912 where: short stacking energy: -345.097 Base-Backbone interact. energy: -1.681 local terms energy: -337.039912 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -103.770 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1095.814141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.814141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.187675 (E_RNA) where: Base-Base interactions energy: -771.882 where: short stacking energy: -334.316 Base-Backbone interact. energy: -0.250 local terms energy: -331.055619 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -92.642 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1042.031368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.031368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.085050 (E_RNA) where: Base-Base interactions energy: -727.515 where: short stacking energy: -310.481 Base-Backbone interact. energy: -2.292 local terms energy: -318.278123 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: 6.054 (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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -988.031410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.031410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.740999 (E_RNA) where: Base-Base interactions energy: -685.019 where: short stacking energy: -287.147 Base-Backbone interact. energy: 2.492 local terms energy: -313.214253 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -903.210059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.210059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.846158 (E_RNA) where: Base-Base interactions energy: -623.841 where: short stacking energy: -234.294 Base-Backbone interact. energy: -1.886 local terms energy: -283.119157 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -58.328 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -893.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.691031 (E_RNA) where: Base-Base interactions energy: -617.524 where: short stacking energy: -255.918 Base-Backbone interact. energy: -1.430 local terms energy: -281.737001 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1335.448735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.448735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.805819 (E_RNA) where: Base-Base interactions energy: -950.728 where: short stacking energy: -400.874 Base-Backbone interact. energy: 0.072 local terms energy: -385.150233 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -114.060 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1295.298523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.298523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.176107 (E_RNA) where: Base-Base interactions energy: -918.571 where: short stacking energy: -386.417 Base-Backbone interact. energy: 0.026 local terms energy: -377.631383 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -69.372 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -52.892 tors. eta vs tors. theta energy: -113.550 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1205.234448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.234448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.617775 (E_RNA) where: Base-Base interactions energy: -833.884 where: short stacking energy: -361.450 Base-Backbone interact. energy: -1.897 local terms energy: -370.836896 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -104.237 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1143.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.288955 (E_RNA) where: Base-Base interactions energy: -794.373 where: short stacking energy: -342.557 Base-Backbone interact. energy: -1.947 local terms energy: -348.968752 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -75.823 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -99.265 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1163.875787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.875787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.516871 (E_RNA) where: Base-Base interactions energy: -813.064 where: short stacking energy: -356.639 Base-Backbone interact. energy: -1.177 local terms energy: -350.275635 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -104.872 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1076.656790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.656790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.355373 (E_RNA) where: Base-Base interactions energy: -753.399 where: short stacking energy: -321.974 Base-Backbone interact. energy: 0.012 local terms energy: -326.968150 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -85.800 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1053.878438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.878438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.679874 (E_RNA) where: Base-Base interactions energy: -728.233 where: short stacking energy: -307.826 Base-Backbone interact. energy: -1.039 local terms energy: -325.407865 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -64.554 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -91.568 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1002.735314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.735314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.554235 (E_RNA) where: Base-Base interactions energy: -691.744 where: short stacking energy: -305.558 Base-Backbone interact. energy: 0.342 local terms energy: -316.152258 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -880.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.655932 (E_RNA) where: Base-Base interactions energy: -612.790 where: short stacking energy: -252.947 Base-Backbone interact. energy: -0.422 local terms energy: -273.444186 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -65.093 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -896.001909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.001909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.698900 (E_RNA) where: Base-Base interactions energy: -636.251 where: short stacking energy: -250.503 Base-Backbone interact. energy: 0.568 local terms energy: -269.015325 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1326.185877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.185877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.474358 (E_RNA) where: Base-Base interactions energy: -940.135 where: short stacking energy: -397.430 Base-Backbone interact. energy: -0.678 local terms energy: -385.661475 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -65.219 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -113.525 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1296.775395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.775395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.736181 (E_RNA) where: Base-Base interactions energy: -917.358 where: short stacking energy: -378.649 Base-Backbone interact. energy: -0.936 local terms energy: -379.441894 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -83.942 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -105.750 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1193.423615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.423615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.371566 (E_RNA) where: Base-Base interactions energy: -838.093 where: short stacking energy: -346.118 Base-Backbone interact. energy: -1.905 local terms energy: -355.373591 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -108.153 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1155.452360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.452360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.301970 (E_RNA) where: Base-Base interactions energy: -815.583 where: short stacking energy: -339.533 Base-Backbone interact. energy: -0.569 local terms energy: -340.149893 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -96.181 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1176.997968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.997968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.014549 (E_RNA) where: Base-Base interactions energy: -823.254 where: short stacking energy: -345.582 Base-Backbone interact. energy: 0.325 local terms energy: -355.085398 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -110.838 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1056.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.843680 (E_RNA) where: Base-Base interactions energy: -746.789 where: short stacking energy: -320.095 Base-Backbone interact. energy: -1.427 local terms energy: -312.627461 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1037.746928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.746928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.131339 (E_RNA) where: Base-Base interactions energy: -748.743 where: short stacking energy: -308.111 Base-Backbone interact. energy: 1.575 local terms energy: -291.963005 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -973.696170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.696170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.976272 (E_RNA) where: Base-Base interactions energy: -685.427 where: short stacking energy: -283.590 Base-Backbone interact. energy: 1.243 local terms energy: -292.792385 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -85.282 Dist. restrs. and SS energy: 3.280 (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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -909.927929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.927929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.669332 (E_RNA) where: Base-Base interactions energy: -630.395 where: short stacking energy: -255.832 Base-Backbone interact. energy: -2.028 local terms energy: -286.246484 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 8.741 (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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -855.409522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.409522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.469196 (E_RNA) where: Base-Base interactions energy: -603.207 where: short stacking energy: -252.091 Base-Backbone interact. energy: -1.160 local terms energy: -262.102322 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: 11.060 (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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1323.449783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.449783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.924684 (E_RNA) where: Base-Base interactions energy: -939.619 where: short stacking energy: -379.474 Base-Backbone interact. energy: -1.990 local terms energy: -382.315347 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -115.429 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1290.274979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.274979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.542836 (E_RNA) where: Base-Base interactions energy: -906.205 where: short stacking energy: -382.547 Base-Backbone interact. energy: -0.208 local terms energy: -384.129962 where: bonds (distance) C4'-P energy: -72.837 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -110.840 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1185.358223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.358223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.289806 (E_RNA) where: Base-Base interactions energy: -822.605 where: short stacking energy: -337.183 Base-Backbone interact. energy: 5.513 local terms energy: -371.197424 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -96.661 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1167.737736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.834315 (E_RNA) where: Base-Base interactions energy: -803.507 where: short stacking energy: -339.476 Base-Backbone interact. energy: -0.884 local terms energy: -364.443229 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -94.344 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1156.180223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.180223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.953313 (E_RNA) where: Base-Base interactions energy: -829.982 where: short stacking energy: -344.061 Base-Backbone interact. energy: -0.721 local terms energy: -326.250415 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -94.573 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1073.156668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.217324 (E_RNA) where: Base-Base interactions energy: -732.621 where: short stacking energy: -311.242 Base-Backbone interact. energy: -0.510 local terms energy: -343.086914 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1050.763324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.763324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.812209 (E_RNA) where: Base-Base interactions energy: -734.122 where: short stacking energy: -318.638 Base-Backbone interact. energy: 0.426 local terms energy: -320.116893 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -91.901 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -958.548450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.548450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.251986 (E_RNA) where: Base-Base interactions energy: -679.594 where: short stacking energy: -284.502 Base-Backbone interact. energy: -0.686 local terms energy: -283.971889 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -78.967 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -941.834673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.834673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.086399 (E_RNA) where: Base-Base interactions energy: -658.701 where: short stacking energy: -265.656 Base-Backbone interact. energy: -0.151 local terms energy: -290.234423 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -861.914511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.914511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.851404 (E_RNA) where: Base-Base interactions energy: -594.835 where: short stacking energy: -258.325 Base-Backbone interact. energy: -0.674 local terms energy: -275.342192 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1316.419381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.419381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.210170 (E_RNA) where: Base-Base interactions energy: -922.590 where: short stacking energy: -365.806 Base-Backbone interact. energy: -2.043 local terms energy: -392.577484 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -72.229 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -58.397 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1271.712359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.712359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.592239 (E_RNA) where: Base-Base interactions energy: -898.677 where: short stacking energy: -378.773 Base-Backbone interact. energy: -0.369 local terms energy: -373.546241 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -77.252 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -112.019 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1195.503592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.503592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.439317 (E_RNA) where: Base-Base interactions energy: -817.303 where: short stacking energy: -357.223 Base-Backbone interact. energy: 0.036 local terms energy: -379.173074 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -100.178 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1157.556366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.556366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.201888 (E_RNA) where: Base-Base interactions energy: -815.148 where: short stacking energy: -353.942 Base-Backbone interact. energy: -0.345 local terms energy: -343.708162 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -69.608 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1166.900098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.900098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.900544 (E_RNA) where: Base-Base interactions energy: -814.434 where: short stacking energy: -334.063 Base-Backbone interact. energy: -1.032 local terms energy: -352.434670 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -64.554 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -95.185 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1071.762063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.762063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.825680 (E_RNA) where: Base-Base interactions energy: -749.636 where: short stacking energy: -325.546 Base-Backbone interact. energy: -1.945 local terms energy: -322.244576 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -80.888 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -96.076 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1024.211505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.211505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.709309 (E_RNA) where: Base-Base interactions energy: -707.113 where: short stacking energy: -281.295 Base-Backbone interact. energy: -0.717 local terms energy: -317.879329 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1016.281492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.281492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.626608 (E_RNA) where: Base-Base interactions energy: -696.878 where: short stacking energy: -298.012 Base-Backbone interact. energy: 3.834 local terms energy: -327.583522 where: bonds (distance) C4'-P energy: -66.828 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -83.652 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -909.628609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.628609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.604989 (E_RNA) where: Base-Base interactions energy: -647.210 where: short stacking energy: -245.100 Base-Backbone interact. energy: -0.677 local terms energy: -271.718102 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 9.976 (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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -871.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.200032 (E_RNA) where: Base-Base interactions energy: -613.951 where: short stacking energy: -243.179 Base-Backbone interact. energy: 0.879 local terms energy: -274.127895 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 15.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1326.128315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.128315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.550667 (E_RNA) where: Base-Base interactions energy: -933.842 where: short stacking energy: -388.050 Base-Backbone interact. energy: -0.566 local terms energy: -392.142598 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -77.495 flat angles C4'-P-C4' energy: -83.743 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -116.713 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1291.107922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.107922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.048166 (E_RNA) where: Base-Base interactions energy: -915.145 where: short stacking energy: -375.457 Base-Backbone interact. energy: 1.030 local terms energy: -377.933774 where: bonds (distance) C4'-P energy: -69.312 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -106.447 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1172.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.883832 (E_RNA) where: Base-Base interactions energy: -811.303 where: short stacking energy: -354.562 Base-Backbone interact. energy: -0.193 local terms energy: -362.388187 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -84.183 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -99.236 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1167.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.394602 (E_RNA) where: Base-Base interactions energy: -829.104 where: short stacking energy: -349.677 Base-Backbone interact. energy: 3.352 local terms energy: -343.642442 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -94.502 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1151.378383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.378383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.229007 (E_RNA) where: Base-Base interactions energy: -798.074 where: short stacking energy: -344.739 Base-Backbone interact. energy: -0.484 local terms energy: -353.671263 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -96.158 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1079.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.514882 (E_RNA) where: Base-Base interactions energy: -757.044 where: short stacking energy: -320.644 Base-Backbone interact. energy: -0.385 local terms energy: -324.086452 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -79.112 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -89.904 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1101.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.189217 (E_RNA) where: Base-Base interactions energy: -781.847 where: short stacking energy: -331.475 Base-Backbone interact. energy: 0.448 local terms energy: -321.790128 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -99.886 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -986.578535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.578535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.776470 (E_RNA) where: Base-Base interactions energy: -706.681 where: short stacking energy: -293.729 Base-Backbone interact. energy: -2.668 local terms energy: -282.427804 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 5.198 (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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -920.396336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.396336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.048980 (E_RNA) where: Base-Base interactions energy: -655.270 where: short stacking energy: -256.067 Base-Backbone interact. energy: 0.107 local terms energy: -270.885560 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -59.085 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -857.078734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.078734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.125758 (E_RNA) where: Base-Base interactions energy: -597.254 where: short stacking energy: -239.652 Base-Backbone interact. energy: -1.817 local terms energy: -269.055212 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1305.645874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.645874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.537617 (E_RNA) where: Base-Base interactions energy: -928.293 where: short stacking energy: -380.126 Base-Backbone interact. energy: -0.845 local terms energy: -377.399224 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -87.985 flat angles P-C4'-P energy: -56.125 tors. eta vs tors. theta energy: -106.764 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1320.854427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.854427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.535682 (E_RNA) where: Base-Base interactions energy: -924.115 where: short stacking energy: -384.929 Base-Backbone interact. energy: -0.407 local terms energy: -398.013727 where: bonds (distance) C4'-P energy: -81.203 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -82.393 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -108.349 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1204.831936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.831936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.431530 (E_RNA) where: Base-Base interactions energy: -848.987 where: short stacking energy: -358.800 Base-Backbone interact. energy: -0.813 local terms energy: -355.631487 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -106.935 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1142.381324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.381324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.423684 (E_RNA) where: Base-Base interactions energy: -784.687 where: short stacking energy: -347.979 Base-Backbone interact. energy: -1.028 local terms energy: -359.708859 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -98.650 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1163.146891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.146891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.562266 (E_RNA) where: Base-Base interactions energy: -819.977 where: short stacking energy: -336.489 Base-Backbone interact. energy: -2.073 local terms energy: -342.512415 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -70.201 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -105.300 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1065.349292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.349292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.978676 (E_RNA) where: Base-Base interactions energy: -725.707 where: short stacking energy: -303.308 Base-Backbone interact. energy: -0.743 local terms energy: -340.528589 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -89.021 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1095.687925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.687925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.668457 (E_RNA) where: Base-Base interactions energy: -797.481 where: short stacking energy: -320.183 Base-Backbone interact. energy: -0.085 local terms energy: -300.102343 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -94.006 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -995.179614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.179614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.694963 (E_RNA) where: Base-Base interactions energy: -710.766 where: short stacking energy: -298.741 Base-Backbone interact. energy: -0.842 local terms energy: -293.086589 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: 9.515 (S_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: 168 Temperature: 1.300000 Total energy: -892.251596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.251596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.531745 (E_RNA) where: Base-Base interactions energy: -631.344 where: short stacking energy: -253.052 Base-Backbone interact. energy: -3.130 local terms energy: -267.056923 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -57.124 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -874.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.734305 (E_RNA) where: Base-Base interactions energy: -597.863 where: short stacking energy: -254.018 Base-Backbone interact. energy: -1.740 local terms energy: -286.131022 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: 11.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1321.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.187939 (E_RNA) where: Base-Base interactions energy: -938.176 where: short stacking energy: -384.184 Base-Backbone interact. energy: -0.186 local terms energy: -383.826270 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -73.883 flat angles C4'-P-C4' energy: -75.791 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -114.084 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1305.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.394445 (E_RNA) where: Base-Base interactions energy: -930.581 where: short stacking energy: -375.215 Base-Backbone interact. energy: -2.461 local terms energy: -373.352245 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -75.860 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -112.660 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1195.481549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.481549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.213089 (E_RNA) where: Base-Base interactions energy: -840.149 where: short stacking energy: -357.087 Base-Backbone interact. energy: -2.494 local terms energy: -355.569774 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -107.616 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1164.981823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.981823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.541882 (E_RNA) where: Base-Base interactions energy: -814.826 where: short stacking energy: -350.511 Base-Backbone interact. energy: -1.251 local terms energy: -349.464872 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -99.157 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1128.920196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.920196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.501836 (E_RNA) where: Base-Base interactions energy: -802.679 where: short stacking energy: -339.661 Base-Backbone interact. energy: 4.937 local terms energy: -333.759292 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -94.331 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1106.036911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.036911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.816505 (E_RNA) where: Base-Base interactions energy: -762.844 where: short stacking energy: -317.822 Base-Backbone interact. energy: -1.374 local terms energy: -342.598016 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -97.322 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1028.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.518423 (E_RNA) where: Base-Base interactions energy: -709.623 where: short stacking energy: -291.123 Base-Backbone interact. energy: -1.612 local terms energy: -318.283620 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -969.068966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.068966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.404547 (E_RNA) where: Base-Base interactions energy: -682.463 where: short stacking energy: -279.297 Base-Backbone interact. energy: -1.988 local terms energy: -288.953201 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: 4.336 (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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -900.774016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.774016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.520813 (E_RNA) where: Base-Base interactions energy: -630.687 where: short stacking energy: -248.843 Base-Backbone interact. energy: -1.810 local terms energy: -276.023512 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: 7.747 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -854.718899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.718899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.294740 (E_RNA) where: Base-Base interactions energy: -612.313 where: short stacking energy: -243.970 Base-Backbone interact. energy: -1.410 local terms energy: -252.571810 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1322.823881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.823881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.709335 (E_RNA) where: Base-Base interactions energy: -934.134 where: short stacking energy: -383.386 Base-Backbone interact. energy: -1.481 local terms energy: -388.094196 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -115.288 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: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1300.373659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.373659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.382882 (E_RNA) where: Base-Base interactions energy: -925.602 where: short stacking energy: -374.033 Base-Backbone interact. energy: -1.066 local terms energy: -374.714800 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -111.261 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1209.762241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.762241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.141698 (E_RNA) where: Base-Base interactions energy: -838.303 where: short stacking energy: -363.320 Base-Backbone interact. energy: -1.725 local terms energy: -371.113417 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -110.494 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1167.573924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.573924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.199044 (E_RNA) where: Base-Base interactions energy: -834.331 where: short stacking energy: -366.368 Base-Backbone interact. energy: -0.775 local terms energy: -333.092990 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -69.963 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -107.163 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1151.083092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.083092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.981592 (E_RNA) where: Base-Base interactions energy: -813.473 where: short stacking energy: -327.935 Base-Backbone interact. energy: -0.431 local terms energy: -339.077811 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -101.947 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1102.507827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.507827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.598887 (E_RNA) where: Base-Base interactions energy: -761.993 where: short stacking energy: -332.510 Base-Backbone interact. energy: -2.074 local terms energy: -342.532148 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -83.500 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1023.695786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.695786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.030243 (E_RNA) where: Base-Base interactions energy: -697.813 where: short stacking energy: -313.440 Base-Backbone interact. energy: -2.373 local terms energy: -328.844708 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -98.038 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1023.569209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.569209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.757235 (E_RNA) where: Base-Base interactions energy: -720.788 where: short stacking energy: -293.539 Base-Backbone interact. energy: 1.714 local terms energy: -307.683120 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -72.480 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -76.575 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -878.745467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.745467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.059563 (E_RNA) where: Base-Base interactions energy: -622.684 where: short stacking energy: -245.012 Base-Backbone interact. energy: -1.082 local terms energy: -267.292983 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -893.573796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.573796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.367123 (E_RNA) where: Base-Base interactions energy: -619.494 where: short stacking energy: -250.709 Base-Backbone interact. energy: 1.388 local terms energy: -284.260710 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1329.260991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.260991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.741891 (E_RNA) where: Base-Base interactions energy: -938.509 where: short stacking energy: -392.459 Base-Backbone interact. energy: -1.656 local terms energy: -389.576409 where: bonds (distance) C4'-P energy: -73.196 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -60.087 tors. eta vs tors. theta energy: -110.923 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1318.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.005989 (E_RNA) where: Base-Base interactions energy: -922.161 where: short stacking energy: -381.817 Base-Backbone interact. energy: -0.776 local terms energy: -396.068393 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -88.237 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -117.910 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1195.505210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.505210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.355672 (E_RNA) where: Base-Base interactions energy: -851.364 where: short stacking energy: -352.719 Base-Backbone interact. energy: -0.588 local terms energy: -344.404379 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -104.626 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1163.537944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.537944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.627895 (E_RNA) where: Base-Base interactions energy: -824.741 where: short stacking energy: -345.781 Base-Backbone interact. energy: -0.253 local terms energy: -339.634444 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -110.358 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1115.278647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.278647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.272365 (E_RNA) where: Base-Base interactions energy: -779.575 where: short stacking energy: -316.199 Base-Backbone interact. energy: -2.219 local terms energy: -335.478312 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1065.421726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.421726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.908050 (E_RNA) where: Base-Base interactions energy: -751.255 where: short stacking energy: -323.345 Base-Backbone interact. energy: 1.939 local terms energy: -322.591285 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -96.043 Dist. restrs. and SS energy: 6.486 (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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1054.783518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.783518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.538568 (E_RNA) where: Base-Base interactions energy: -759.660 where: short stacking energy: -310.004 Base-Backbone interact. energy: 0.377 local terms energy: -296.255756 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -72.748 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1027.630579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.630579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.895848 (E_RNA) where: Base-Base interactions energy: -734.903 where: short stacking energy: -314.954 Base-Backbone interact. energy: -1.243 local terms energy: -293.750117 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -82.703 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -904.250963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.250963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.198262 (E_RNA) where: Base-Base interactions energy: -637.323 where: short stacking energy: -259.839 Base-Backbone interact. energy: -1.929 local terms energy: -270.946779 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: 5.947 (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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -860.029349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.029349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.346079 (E_RNA) where: Base-Base interactions energy: -611.086 where: short stacking energy: -238.413 Base-Backbone interact. energy: 0.761 local terms energy: -259.021690 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1333.874960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.874960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.266001 (E_RNA) where: Base-Base interactions energy: -943.557 where: short stacking energy: -372.990 Base-Backbone interact. energy: -0.647 local terms energy: -390.061916 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -86.166 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -109.671 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1273.335820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.335820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.658257 (E_RNA) where: Base-Base interactions energy: -895.192 where: short stacking energy: -379.711 Base-Backbone interact. energy: -1.294 local terms energy: -377.172710 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -108.352 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1204.384201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.384201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.410107 (E_RNA) where: Base-Base interactions energy: -842.250 where: short stacking energy: -354.017 Base-Backbone interact. energy: -1.813 local terms energy: -361.347278 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -73.415 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -108.043 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1171.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.830156 (E_RNA) where: Base-Base interactions energy: -830.147 where: short stacking energy: -334.383 Base-Backbone interact. energy: 1.447 local terms energy: -344.130412 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -102.306 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1129.504924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.504924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.071160 (E_RNA) where: Base-Base interactions energy: -799.725 where: short stacking energy: -327.373 Base-Backbone interact. energy: 4.732 local terms energy: -336.078253 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -97.234 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1033.667908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.667908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.449393 (E_RNA) where: Base-Base interactions energy: -728.551 where: short stacking energy: -305.123 Base-Backbone interact. energy: -0.765 local terms energy: -308.133702 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1037.296003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.296003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.205634 (E_RNA) where: Base-Base interactions energy: -727.419 where: short stacking energy: -285.486 Base-Backbone interact. energy: -2.249 local terms energy: -311.538019 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1025.614231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.614231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.135377 (E_RNA) where: Base-Base interactions energy: -713.146 where: short stacking energy: -301.773 Base-Backbone interact. energy: 4.178 local terms energy: -321.167044 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -902.537770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.537770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.246570 (E_RNA) where: Base-Base interactions energy: -625.337 where: short stacking energy: -245.947 Base-Backbone interact. energy: -0.216 local terms energy: -287.693581 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 10.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -845.430933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.430933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.596981 (E_RNA) where: Base-Base interactions energy: -583.549 where: short stacking energy: -226.508 Base-Backbone interact. energy: -1.095 local terms energy: -268.953063 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1316.703106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.703106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.379075 (E_RNA) where: Base-Base interactions energy: -931.504 where: short stacking energy: -380.405 Base-Backbone interact. energy: -2.255 local terms energy: -383.619809 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -81.708 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -111.879 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1286.728958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.728958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.225298 (E_RNA) where: Base-Base interactions energy: -902.059 where: short stacking energy: -383.680 Base-Backbone interact. energy: -1.069 local terms energy: -384.096538 where: bonds (distance) C4'-P energy: -65.727 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -79.175 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1225.822798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.822798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.855070 (E_RNA) where: Base-Base interactions energy: -856.724 where: short stacking energy: -356.244 Base-Backbone interact. energy: -1.851 local terms energy: -369.280017 where: bonds (distance) C4'-P energy: -65.210 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -110.777 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1118.498102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.498102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.702497 (E_RNA) where: Base-Base interactions energy: -789.504 where: short stacking energy: -321.103 Base-Backbone interact. energy: -1.148 local terms energy: -330.050236 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -91.800 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1144.796060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.796060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.786578 (E_RNA) where: Base-Base interactions energy: -788.816 where: short stacking energy: -343.568 Base-Backbone interact. energy: -0.554 local terms energy: -356.416004 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -104.534 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1071.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.399834 (E_RNA) where: Base-Base interactions energy: -751.470 where: short stacking energy: -310.353 Base-Backbone interact. energy: -0.243 local terms energy: -322.686906 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -78.485 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1016.477916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.477916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.156765 (E_RNA) where: Base-Base interactions energy: -697.550 where: short stacking energy: -298.666 Base-Backbone interact. energy: -0.772 local terms energy: -319.834302 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -71.851 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -977.723259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.020600 (E_RNA) where: Base-Base interactions energy: -690.299 where: short stacking energy: -279.994 Base-Backbone interact. energy: 2.828 local terms energy: -292.548892 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -68.296 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -916.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.385276 (E_RNA) where: Base-Base interactions energy: -627.221 where: short stacking energy: -275.512 Base-Backbone interact. energy: 0.940 local terms energy: -300.104998 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -875.481669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.481669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.788111 (E_RNA) where: Base-Base interactions energy: -609.222 where: short stacking energy: -253.513 Base-Backbone interact. energy: -0.718 local terms energy: -276.848112 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1319.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.161939 (E_RNA) where: Base-Base interactions energy: -932.831 where: short stacking energy: -389.847 Base-Backbone interact. energy: 3.022 local terms energy: -390.352440 where: bonds (distance) C4'-P energy: -68.680 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -83.383 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -110.925 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1305.000439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.000439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.162309 (E_RNA) where: Base-Base interactions energy: -912.791 where: short stacking energy: -377.285 Base-Backbone interact. energy: -2.756 local terms energy: -390.615771 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -58.349 tors. eta vs tors. theta energy: -113.190 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1212.850226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.850226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.486092 (E_RNA) where: Base-Base interactions energy: -842.472 where: short stacking energy: -364.281 Base-Backbone interact. energy: 0.002 local terms energy: -371.015690 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -83.884 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -114.812 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1146.281666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.281666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.033037 (E_RNA) where: Base-Base interactions energy: -813.618 where: short stacking energy: -347.124 Base-Backbone interact. energy: 1.511 local terms energy: -334.925240 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -96.121 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1148.031978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.031978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.973680 (E_RNA) where: Base-Base interactions energy: -778.642 where: short stacking energy: -336.191 Base-Backbone interact. energy: -1.072 local terms energy: -369.259722 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -103.321 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1084.707210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.707210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.337393 (E_RNA) where: Base-Base interactions energy: -774.518 where: short stacking energy: -301.604 Base-Backbone interact. energy: 3.898 local terms energy: -315.716620 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -84.398 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1013.469235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.469235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.275711 (E_RNA) where: Base-Base interactions energy: -714.209 where: short stacking energy: -303.129 Base-Backbone interact. energy: -0.603 local terms energy: -302.463926 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -81.279 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -963.157553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.157553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.725295 (E_RNA) where: Base-Base interactions energy: -681.906 where: short stacking energy: -274.757 Base-Backbone interact. energy: -0.403 local terms energy: -290.416004 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -905.073487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.073487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.086918 (E_RNA) where: Base-Base interactions energy: -612.186 where: short stacking energy: -265.472 Base-Backbone interact. energy: 0.060 local terms energy: -302.961433 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -69.100 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -873.255053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.255053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.046843 (E_RNA) where: Base-Base interactions energy: -632.070 where: short stacking energy: -278.130 Base-Backbone interact. energy: -0.573 local terms energy: -245.403032 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1316.631947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.631947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.373491 (E_RNA) where: Base-Base interactions energy: -921.654 where: short stacking energy: -379.453 Base-Backbone interact. energy: -1.012 local terms energy: -395.707109 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -81.056 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -118.710 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1303.525361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.525361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.310964 (E_RNA) where: Base-Base interactions energy: -922.900 where: short stacking energy: -394.333 Base-Backbone interact. energy: -1.219 local terms energy: -380.192108 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -117.993 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1225.668037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.668037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.380270 (E_RNA) where: Base-Base interactions energy: -852.564 where: short stacking energy: -355.636 Base-Backbone interact. energy: -0.941 local terms energy: -374.875456 where: bonds (distance) C4'-P energy: -69.438 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -107.809 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1196.896592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.896592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.642083 (E_RNA) where: Base-Base interactions energy: -833.596 where: short stacking energy: -368.630 Base-Backbone interact. energy: -0.843 local terms energy: -363.203016 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -108.045 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1150.971932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.971932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.008910 (E_RNA) where: Base-Base interactions energy: -811.188 where: short stacking energy: -341.018 Base-Backbone interact. energy: 4.005 local terms energy: -344.825793 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -93.437 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1083.003064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.003064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.267127 (E_RNA) where: Base-Base interactions energy: -771.061 where: short stacking energy: -315.491 Base-Backbone interact. energy: -2.361 local terms energy: -313.844930 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1005.318307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.318307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.682900 (E_RNA) where: Base-Base interactions energy: -689.113 where: short stacking energy: -289.151 Base-Backbone interact. energy: 1.293 local terms energy: -319.862939 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 2.365 (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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -911.370460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.370460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.251626 (E_RNA) where: Base-Base interactions energy: -635.017 where: short stacking energy: -254.338 Base-Backbone interact. energy: 1.611 local terms energy: -290.845816 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -72.454 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: 12.881 (S_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: 175 Temperature: 1.300000 Total energy: -948.841992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.841992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.740484 (E_RNA) where: Base-Base interactions energy: -651.992 where: short stacking energy: -280.736 Base-Backbone interact. energy: -2.203 local terms energy: -301.545636 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -873.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.649282 (E_RNA) where: Base-Base interactions energy: -608.740 where: short stacking energy: -248.943 Base-Backbone interact. energy: -0.184 local terms energy: -269.725951 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1320.480369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.480369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.939644 (E_RNA) where: Base-Base interactions energy: -925.204 where: short stacking energy: -386.743 Base-Backbone interact. energy: -1.572 local terms energy: -394.163100 where: bonds (distance) C4'-P energy: -77.303 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -117.571 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1295.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.064653 (E_RNA) where: Base-Base interactions energy: -926.913 where: short stacking energy: -384.917 Base-Backbone interact. energy: -1.966 local terms energy: -367.185300 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -115.483 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1248.766006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.766006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.629575 (E_RNA) where: Base-Base interactions energy: -880.479 where: short stacking energy: -380.597 Base-Backbone interact. energy: -0.575 local terms energy: -368.576279 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -79.817 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -112.109 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1188.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.145898 (E_RNA) where: Base-Base interactions energy: -828.264 where: short stacking energy: -363.125 Base-Backbone interact. energy: -1.685 local terms energy: -359.196642 where: bonds (distance) C4'-P energy: -68.799 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -83.358 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -108.662 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1115.484523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.484523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.000983 (E_RNA) where: Base-Base interactions energy: -791.175 where: short stacking energy: -334.962 Base-Backbone interact. energy: 0.030 local terms energy: -325.855992 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -97.538 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1084.090320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.090320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.784649 (E_RNA) where: Base-Base interactions energy: -746.501 where: short stacking energy: -309.036 Base-Backbone interact. energy: -2.595 local terms energy: -337.688284 where: bonds (distance) C4'-P energy: -64.589 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -67.038 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -82.991 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: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -998.990820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.990820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.712945 (E_RNA) where: Base-Base interactions energy: -684.320 where: short stacking energy: -265.229 Base-Backbone interact. energy: -1.842 local terms energy: -314.550510 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -951.681029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.681029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.144224 (E_RNA) where: Base-Base interactions energy: -652.216 where: short stacking energy: -260.843 Base-Backbone interact. energy: 1.239 local terms energy: -318.167544 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -63.801 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -76.898 Dist. restrs. and SS energy: 17.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -935.681259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.681259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.558904 (E_RNA) where: Base-Base interactions energy: -632.125 where: short stacking energy: -260.798 Base-Backbone interact. energy: -1.429 local terms energy: -308.004762 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -875.633522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.633522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.306205 (E_RNA) where: Base-Base interactions energy: -618.697 where: short stacking energy: -256.497 Base-Backbone interact. energy: -1.006 local terms energy: -262.602742 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1311.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.844228 (E_RNA) where: Base-Base interactions energy: -937.546 where: short stacking energy: -390.745 Base-Backbone interact. energy: -2.579 local terms energy: -371.719523 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -52.940 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1289.621841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.621841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.956921 (E_RNA) where: Base-Base interactions energy: -911.551 where: short stacking energy: -393.826 Base-Backbone interact. energy: -0.857 local terms energy: -377.549266 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -116.677 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1236.063204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.063204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.877127 (E_RNA) where: Base-Base interactions energy: -876.873 where: short stacking energy: -366.883 Base-Backbone interact. energy: -0.733 local terms energy: -359.271673 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -107.883 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1185.507263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.596881 (E_RNA) where: Base-Base interactions energy: -842.322 where: short stacking energy: -364.536 Base-Backbone interact. energy: -2.445 local terms energy: -341.829076 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -79.337 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -100.691 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1166.520369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.520369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.360468 (E_RNA) where: Base-Base interactions energy: -817.895 where: short stacking energy: -329.422 Base-Backbone interact. energy: -2.090 local terms energy: -347.375407 where: bonds (distance) C4'-P energy: -70.016 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1083.870399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.870399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.163845 (E_RNA) where: Base-Base interactions energy: -748.086 where: short stacking energy: -301.755 Base-Backbone interact. energy: -1.429 local terms energy: -335.648342 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -93.882 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1045.186460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.186460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.025677 (E_RNA) where: Base-Base interactions energy: -733.385 where: short stacking energy: -297.314 Base-Backbone interact. energy: -0.888 local terms energy: -318.752527 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -87.183 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: 177 Temperature: 1.250000 Total energy: -945.623946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.623946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.964134 (E_RNA) where: Base-Base interactions energy: -649.755 where: short stacking energy: -258.109 Base-Backbone interact. energy: 1.461 local terms energy: -303.670649 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -948.284329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.172539 (E_RNA) where: Base-Base interactions energy: -657.046 where: short stacking energy: -288.103 Base-Backbone interact. energy: 0.455 local terms energy: -299.581963 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -877.941698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.941698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.429208 (E_RNA) where: Base-Base interactions energy: -614.870 where: short stacking energy: -240.062 Base-Backbone interact. energy: -0.554 local terms energy: -276.005167 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 13.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1316.460099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.460099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.639082 (E_RNA) where: Base-Base interactions energy: -925.740 where: short stacking energy: -395.267 Base-Backbone interact. energy: -1.769 local terms energy: -390.129828 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -123.101 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1308.106785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.106785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.086963 (E_RNA) where: Base-Base interactions energy: -916.366 where: short stacking energy: -374.710 Base-Backbone interact. energy: -0.994 local terms energy: -391.726653 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -82.574 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -112.400 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1211.600737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.600737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.879800 (E_RNA) where: Base-Base interactions energy: -833.772 where: short stacking energy: -358.835 Base-Backbone interact. energy: -0.277 local terms energy: -377.830380 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -108.009 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1197.771523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.771523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.963426 (E_RNA) where: Base-Base interactions energy: -838.677 where: short stacking energy: -341.513 Base-Backbone interact. energy: 0.599 local terms energy: -360.886100 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -108.578 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1107.494557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.494557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.403506 (E_RNA) where: Base-Base interactions energy: -779.071 where: short stacking energy: -314.045 Base-Backbone interact. energy: 0.008 local terms energy: -329.340445 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -83.058 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1125.379554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.379554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.456327 (E_RNA) where: Base-Base interactions energy: -775.917 where: short stacking energy: -303.569 Base-Backbone interact. energy: 2.881 local terms energy: -353.420975 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -100.334 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1029.395588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.395588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.086225 (E_RNA) where: Base-Base interactions energy: -729.141 where: short stacking energy: -291.914 Base-Backbone interact. energy: -0.959 local terms energy: -303.986458 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -78.096 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -967.730453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.730453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.850701 (E_RNA) where: Base-Base interactions energy: -664.806 where: short stacking energy: -271.688 Base-Backbone interact. energy: 1.098 local terms energy: -316.143288 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -70.278 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -935.686859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.686859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.677496 (E_RNA) where: Base-Base interactions energy: -677.685 where: short stacking energy: -285.457 Base-Backbone interact. energy: -1.016 local terms energy: -262.976938 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -872.749077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.749077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.600659 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -243.287 Base-Backbone interact. energy: -1.016 local terms energy: -267.711240 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1311.367569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.367569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.060913 (E_RNA) where: Base-Base interactions energy: -918.103 where: short stacking energy: -388.317 Base-Backbone interact. energy: -2.770 local terms energy: -391.187609 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -87.678 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -113.274 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1293.987744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.987744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.604644 (E_RNA) where: Base-Base interactions energy: -922.161 where: short stacking energy: -371.967 Base-Backbone interact. energy: 0.811 local terms energy: -373.254299 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -111.685 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1224.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.802364 (E_RNA) where: Base-Base interactions energy: -856.409 where: short stacking energy: -372.249 Base-Backbone interact. energy: -0.731 local terms energy: -367.662796 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -79.968 flat angles P-C4'-P energy: -52.299 tors. eta vs tors. theta energy: -115.141 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1192.566442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.566442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.879854 (E_RNA) where: Base-Base interactions energy: -829.194 where: short stacking energy: -363.130 Base-Backbone interact. energy: -0.344 local terms energy: -363.341568 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -108.997 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1098.805690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.805690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.574031 (E_RNA) where: Base-Base interactions energy: -758.648 where: short stacking energy: -313.785 Base-Backbone interact. energy: -2.570 local terms energy: -341.356248 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -72.032 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -83.654 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1071.419694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.419694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.883695 (E_RNA) where: Base-Base interactions energy: -772.918 where: short stacking energy: -321.812 Base-Backbone interact. energy: 3.259 local terms energy: -306.224293 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1085.622418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.622418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.596554 (E_RNA) where: Base-Base interactions energy: -764.796 where: short stacking energy: -298.676 Base-Backbone interact. energy: -1.028 local terms energy: -320.773131 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -89.869 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -957.252082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.252082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.803295 (E_RNA) where: Base-Base interactions energy: -664.196 where: short stacking energy: -262.725 Base-Backbone interact. energy: -1.568 local terms energy: -297.039061 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -956.805268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.805268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.612113 (E_RNA) where: Base-Base interactions energy: -682.052 where: short stacking energy: -283.117 Base-Backbone interact. energy: -0.702 local terms energy: -280.857919 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -863.580613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.580613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.450659 (E_RNA) where: Base-Base interactions energy: -601.723 where: short stacking energy: -248.268 Base-Backbone interact. energy: 0.450 local terms energy: -269.178040 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -62.457 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: 180 Temperature: 0.900000 Total energy: -1319.368543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.368543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.724088 (E_RNA) where: Base-Base interactions energy: -937.956 where: short stacking energy: -399.177 Base-Backbone interact. energy: -1.254 local terms energy: -380.514390 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -79.337 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -118.674 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1304.617007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.617007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.679017 (E_RNA) where: Base-Base interactions energy: -906.015 where: short stacking energy: -373.329 Base-Backbone interact. energy: 0.252 local terms energy: -399.916227 where: bonds (distance) C4'-P energy: -74.376 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -83.988 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -116.832 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1218.335509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.335509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.815829 (E_RNA) where: Base-Base interactions energy: -830.199 where: short stacking energy: -350.697 Base-Backbone interact. energy: -1.197 local terms energy: -388.419698 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -79.094 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -110.267 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1183.598856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.598856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.306334 (E_RNA) where: Base-Base interactions energy: -838.067 where: short stacking energy: -357.777 Base-Backbone interact. energy: -0.715 local terms energy: -345.523660 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -97.771 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1131.809083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.809083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.643972 (E_RNA) where: Base-Base interactions energy: -786.181 where: short stacking energy: -343.751 Base-Backbone interact. energy: 0.474 local terms energy: -348.936954 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -105.032 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1042.194987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.194987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.558471 (E_RNA) where: Base-Base interactions energy: -728.201 where: short stacking energy: -303.503 Base-Backbone interact. energy: 2.406 local terms energy: -320.763724 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: 4.363 (S_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: 180 Temperature: 1.200000 Total energy: -1076.245060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.245060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.500250 (E_RNA) where: Base-Base interactions energy: -749.497 where: short stacking energy: -309.034 Base-Backbone interact. energy: -3.065 local terms energy: -325.938976 where: bonds (distance) C4'-P energy: -74.383 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -92.580 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -938.059005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.059005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.945479 (E_RNA) where: Base-Base interactions energy: -635.333 where: short stacking energy: -257.914 Base-Backbone interact. energy: -2.531 local terms energy: -304.081289 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 3.886 (S_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: 180 Temperature: 1.300000 Total energy: -957.732835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.732835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.241462 (E_RNA) where: Base-Base interactions energy: -654.466 where: short stacking energy: -285.325 Base-Backbone interact. energy: -0.262 local terms energy: -308.513848 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -834.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.535816 (E_RNA) where: Base-Base interactions energy: -591.362 where: short stacking energy: -234.403 Base-Backbone interact. energy: 6.210 local terms energy: -255.383802 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1334.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.134433 (E_RNA) where: Base-Base interactions energy: -941.841 where: short stacking energy: -400.411 Base-Backbone interact. energy: 1.562 local terms energy: -394.855040 where: bonds (distance) C4'-P energy: -71.694 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -83.782 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -113.631 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1305.787851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.787851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.234624 (E_RNA) where: Base-Base interactions energy: -920.233 where: short stacking energy: -380.170 Base-Backbone interact. energy: -0.316 local terms energy: -385.685789 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -80.716 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -117.612 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1229.186743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.186743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.956759 (E_RNA) where: Base-Base interactions energy: -844.316 where: short stacking energy: -362.807 Base-Backbone interact. energy: -0.508 local terms energy: -385.132561 where: bonds (distance) C4'-P energy: -72.003 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: -105.914 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1197.418901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.418901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.923406 (E_RNA) where: Base-Base interactions energy: -846.907 where: short stacking energy: -353.191 Base-Backbone interact. energy: 0.489 local terms energy: -351.505439 where: bonds (distance) C4'-P energy: -77.282 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1117.362946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.362946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.229539 (E_RNA) where: Base-Base interactions energy: -783.975 where: short stacking energy: -325.843 Base-Backbone interact. energy: 3.695 local terms energy: -337.949082 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -71.319 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -87.865 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1109.893159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.893159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.324667 (E_RNA) where: Base-Base interactions energy: -796.524 where: short stacking energy: -346.863 Base-Backbone interact. energy: -0.864 local terms energy: -312.936873 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -91.331 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1048.865019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.865019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.510388 (E_RNA) where: Base-Base interactions energy: -729.188 where: short stacking energy: -305.159 Base-Backbone interact. energy: -0.585 local terms energy: -319.737336 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -90.511 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -985.208280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.208280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.406670 (E_RNA) where: Base-Base interactions energy: -702.623 where: short stacking energy: -296.357 Base-Backbone interact. energy: -3.498 local terms energy: -283.286115 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -911.486115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.486115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.277647 (E_RNA) where: Base-Base interactions energy: -631.280 where: short stacking energy: -259.873 Base-Backbone interact. energy: 1.172 local terms energy: -286.169792 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 4.792 (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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -858.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.330344 (E_RNA) where: Base-Base interactions energy: -610.090 where: short stacking energy: -235.382 Base-Backbone interact. energy: -0.423 local terms energy: -251.816940 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1326.792512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.792512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.344983 (E_RNA) where: Base-Base interactions energy: -942.738 where: short stacking energy: -381.072 Base-Backbone interact. energy: -1.532 local terms energy: -383.075150 where: bonds (distance) C4'-P energy: -73.524 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1310.240857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.616404 (E_RNA) where: Base-Base interactions energy: -919.346 where: short stacking energy: -379.061 Base-Backbone interact. energy: -0.596 local terms energy: -391.674475 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -77.741 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1226.451273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.451273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.381498 (E_RNA) where: Base-Base interactions energy: -852.325 where: short stacking energy: -371.027 Base-Backbone interact. energy: -0.361 local terms energy: -375.694869 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -109.421 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1190.453151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.453151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.388299 (E_RNA) where: Base-Base interactions energy: -832.808 where: short stacking energy: -355.618 Base-Backbone interact. energy: -0.309 local terms energy: -359.270754 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -108.528 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1128.090719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.090719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.652598 (E_RNA) where: Base-Base interactions energy: -791.394 where: short stacking energy: -323.411 Base-Backbone interact. energy: -0.713 local terms energy: -336.545389 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -91.171 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1121.141507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.141507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.914674 (E_RNA) where: Base-Base interactions energy: -785.094 where: short stacking energy: -346.203 Base-Backbone interact. energy: -1.093 local terms energy: -335.727752 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -99.875 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1043.133049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.133049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.237829 (E_RNA) where: Base-Base interactions energy: -733.047 where: short stacking energy: -315.317 Base-Backbone interact. energy: -0.509 local terms energy: -310.681311 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -983.041797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.041797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.157957 (E_RNA) where: Base-Base interactions energy: -705.351 where: short stacking energy: -285.645 Base-Backbone interact. energy: 3.118 local terms energy: -281.925091 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -79.668 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -887.414968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.414968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.777384 (E_RNA) where: Base-Base interactions energy: -618.257 where: short stacking energy: -247.008 Base-Backbone interact. energy: -2.023 local terms energy: -273.497569 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -875.007764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.007764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.078672 (E_RNA) where: Base-Base interactions energy: -622.406 where: short stacking energy: -241.656 Base-Backbone interact. energy: 0.810 local terms energy: -261.482065 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1316.046443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.046443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.710434 (E_RNA) where: Base-Base interactions energy: -926.998 where: short stacking energy: -391.100 Base-Backbone interact. energy: -1.345 local terms energy: -388.367110 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -71.451 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -116.641 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1296.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.530828 (E_RNA) where: Base-Base interactions energy: -921.405 where: short stacking energy: -388.129 Base-Backbone interact. energy: -0.346 local terms energy: -375.779843 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -82.979 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -122.800 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1224.500586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.500586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.173050 (E_RNA) where: Base-Base interactions energy: -840.637 where: short stacking energy: -369.283 Base-Backbone interact. energy: -0.238 local terms energy: -384.298502 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -71.227 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -108.382 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1189.458538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.458538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.801347 (E_RNA) where: Base-Base interactions energy: -799.450 where: short stacking energy: -363.143 Base-Backbone interact. energy: -0.124 local terms energy: -390.226988 where: bonds (distance) C4'-P energy: -69.227 bonds (distance) P-C4' energy: -74.738 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -55.928 tors. eta vs tors. theta energy: -111.416 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1110.001190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.001190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.953991 (E_RNA) where: Base-Base interactions energy: -760.379 where: short stacking energy: -313.421 Base-Backbone interact. energy: 1.328 local terms energy: -351.902705 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -55.709 tors. eta vs tors. theta energy: -99.172 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1117.663634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.663634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.135245 (E_RNA) where: Base-Base interactions energy: -773.896 where: short stacking energy: -334.695 Base-Backbone interact. energy: -2.428 local terms energy: -342.811118 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -96.073 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1012.180689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.180689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.518742 (E_RNA) where: Base-Base interactions energy: -725.413 where: short stacking energy: -310.999 Base-Backbone interact. energy: -2.106 local terms energy: -285.999670 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -84.618 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -985.211413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.211413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.365809 (E_RNA) where: Base-Base interactions energy: -683.248 where: short stacking energy: -291.142 Base-Backbone interact. energy: -0.880 local terms energy: -304.238484 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -882.145249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.145249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.047373 (E_RNA) where: Base-Base interactions energy: -613.229 where: short stacking energy: -257.614 Base-Backbone interact. energy: 0.921 local terms energy: -282.739083 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: 12.902 (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: 183 Temperature: 1.350000 Total energy: -883.216163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.216163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.454908 (E_RNA) where: Base-Base interactions energy: -636.676 where: short stacking energy: -249.839 Base-Backbone interact. energy: 1.578 local terms energy: -256.356941 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1313.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.106860 (E_RNA) where: Base-Base interactions energy: -919.123 where: short stacking energy: -383.052 Base-Backbone interact. energy: -1.366 local terms energy: -393.617842 where: bonds (distance) C4'-P energy: -71.546 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -55.274 tors. eta vs tors. theta energy: -114.802 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1300.088071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.088071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.027000 (E_RNA) where: Base-Base interactions energy: -930.994 where: short stacking energy: -384.519 Base-Backbone interact. energy: -1.688 local terms energy: -368.344354 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -111.311 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1230.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.619591 (E_RNA) where: Base-Base interactions energy: -868.890 where: short stacking energy: -365.148 Base-Backbone interact. energy: -0.228 local terms energy: -362.501377 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -109.134 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1186.510573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.510573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.738837 (E_RNA) where: Base-Base interactions energy: -825.699 where: short stacking energy: -346.600 Base-Backbone interact. energy: -0.019 local terms energy: -362.020817 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -112.516 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1119.546576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.546576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.770228 (E_RNA) where: Base-Base interactions energy: -776.832 where: short stacking energy: -327.175 Base-Backbone interact. energy: -1.878 local terms energy: -342.060509 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -94.909 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1122.099994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.099994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.621920 (E_RNA) where: Base-Base interactions energy: -791.780 where: short stacking energy: -341.373 Base-Backbone interact. energy: 0.692 local terms energy: -331.533799 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -99.032 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1014.302675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.302675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.892188 (E_RNA) where: Base-Base interactions energy: -693.937 where: short stacking energy: -294.704 Base-Backbone interact. energy: 0.304 local terms energy: -323.259126 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -69.390 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -84.542 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -979.221196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.221196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.668756 (E_RNA) where: Base-Base interactions energy: -681.417 where: short stacking energy: -288.995 Base-Backbone interact. energy: -2.067 local terms energy: -298.184996 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -887.327060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.327060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.501188 (E_RNA) where: Base-Base interactions energy: -627.137 where: short stacking energy: -255.859 Base-Backbone interact. energy: -0.899 local terms energy: -265.464908 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -830.012232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.012232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.413904 (E_RNA) where: Base-Base interactions energy: -577.654 where: short stacking energy: -232.298 Base-Backbone interact. energy: 0.366 local terms energy: -257.125389 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1307.483298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.483298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.968006 (E_RNA) where: Base-Base interactions energy: -916.500 where: short stacking energy: -392.869 Base-Backbone interact. energy: 3.848 local terms energy: -395.316144 where: bonds (distance) C4'-P energy: -79.126 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -114.261 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1302.233055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.816765 (E_RNA) where: Base-Base interactions energy: -937.168 where: short stacking energy: -373.647 Base-Backbone interact. energy: 0.323 local terms energy: -365.971214 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -108.579 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1224.779278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.779278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.244258 (E_RNA) where: Base-Base interactions energy: -853.059 where: short stacking energy: -368.942 Base-Backbone interact. energy: -0.181 local terms energy: -372.004004 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1203.939996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.939996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.794490 (E_RNA) where: Base-Base interactions energy: -849.114 where: short stacking energy: -353.750 Base-Backbone interact. energy: -0.528 local terms energy: -355.152731 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -115.359 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1102.731066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.731066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.265330 (E_RNA) where: Base-Base interactions energy: -778.263 where: short stacking energy: -316.855 Base-Backbone interact. energy: 4.601 local terms energy: -333.603066 where: bonds (distance) C4'-P energy: -78.556 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -82.901 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1101.041389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.041389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.871798 (E_RNA) where: Base-Base interactions energy: -778.295 where: short stacking energy: -326.541 Base-Backbone interact. energy: -1.748 local terms energy: -321.828282 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1026.408076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.408076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.941846 (E_RNA) where: Base-Base interactions energy: -718.595 where: short stacking energy: -312.028 Base-Backbone interact. energy: 1.319 local terms energy: -311.665469 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1015.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.096376 (E_RNA) where: Base-Base interactions energy: -721.933 where: short stacking energy: -295.360 Base-Backbone interact. energy: 1.007 local terms energy: -297.170142 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -66.080 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -69.145 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -894.725275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.725275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.678447 (E_RNA) where: Base-Base interactions energy: -628.607 where: short stacking energy: -258.894 Base-Backbone interact. energy: 0.295 local terms energy: -275.366571 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 8.953 (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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -836.877532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.712033 (E_RNA) where: Base-Base interactions energy: -590.073 where: short stacking energy: -263.334 Base-Backbone interact. energy: 3.486 local terms energy: -265.124789 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -67.923 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1309.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.135461 (E_RNA) where: Base-Base interactions energy: -923.781 where: short stacking energy: -390.870 Base-Backbone interact. energy: -1.561 local terms energy: -384.793005 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -59.105 tors. eta vs tors. theta energy: -118.984 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1303.180023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.180023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.713121 (E_RNA) where: Base-Base interactions energy: -922.478 where: short stacking energy: -382.120 Base-Backbone interact. energy: -1.845 local terms energy: -379.390133 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -74.392 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -113.697 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1241.443301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.443301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.017123 (E_RNA) where: Base-Base interactions energy: -862.493 where: short stacking energy: -360.668 Base-Backbone interact. energy: -2.248 local terms energy: -377.275725 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -111.711 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1195.159312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.159312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.087416 (E_RNA) where: Base-Base interactions energy: -848.328 where: short stacking energy: -356.650 Base-Backbone interact. energy: 0.460 local terms energy: -348.219878 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -69.223 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -104.791 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1159.029480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.029480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.128999 (E_RNA) where: Base-Base interactions energy: -814.148 where: short stacking energy: -343.312 Base-Backbone interact. energy: 1.948 local terms energy: -347.928982 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1107.864772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.864772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.725473 (E_RNA) where: Base-Base interactions energy: -773.045 where: short stacking energy: -316.357 Base-Backbone interact. energy: 0.198 local terms energy: -336.879123 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -92.243 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1028.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.030699 (E_RNA) where: Base-Base interactions energy: -730.145 where: short stacking energy: -315.335 Base-Backbone interact. energy: -1.396 local terms energy: -299.490082 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -84.741 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1027.891176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.052135 (E_RNA) where: Base-Base interactions energy: -704.595 where: short stacking energy: -290.965 Base-Backbone interact. energy: -0.419 local terms energy: -324.037727 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -88.307 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -871.378033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.378033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.775907 (E_RNA) where: Base-Base interactions energy: -600.809 where: short stacking energy: -244.154 Base-Backbone interact. energy: 4.077 local terms energy: -287.043713 where: bonds (distance) C4'-P energy: -61.248 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -870.244581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.244581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.558698 (E_RNA) where: Base-Base interactions energy: -598.414 where: short stacking energy: -235.548 Base-Backbone interact. energy: -1.058 local terms energy: -279.086799 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1316.721113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.721113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.459442 (E_RNA) where: Base-Base interactions energy: -924.492 where: short stacking energy: -376.229 Base-Backbone interact. energy: -1.414 local terms energy: -391.553051 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -57.512 tors. eta vs tors. theta energy: -114.782 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1305.288913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.288913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.439790 (E_RNA) where: Base-Base interactions energy: -918.611 where: short stacking energy: -387.196 Base-Backbone interact. energy: -1.057 local terms energy: -386.771852 where: bonds (distance) C4'-P energy: -66.470 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -115.912 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1236.298866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.298866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.064763 (E_RNA) where: Base-Base interactions energy: -861.431 where: short stacking energy: -372.917 Base-Backbone interact. energy: -0.240 local terms energy: -375.393366 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -84.539 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -114.259 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1195.088546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.088546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.601297 (E_RNA) where: Base-Base interactions energy: -840.600 where: short stacking energy: -351.460 Base-Backbone interact. energy: -1.656 local terms energy: -353.345623 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -79.169 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -101.774 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1171.029858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.029858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.090027 (E_RNA) where: Base-Base interactions energy: -830.650 where: short stacking energy: -356.648 Base-Backbone interact. energy: -1.325 local terms energy: -340.114652 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1115.921149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.921149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.288947 (E_RNA) where: Base-Base interactions energy: -778.769 where: short stacking energy: -316.964 Base-Backbone interact. energy: 0.605 local terms energy: -339.124669 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -94.253 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1083.338101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.338101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.089278 (E_RNA) where: Base-Base interactions energy: -755.793 where: short stacking energy: -310.596 Base-Backbone interact. energy: -0.345 local terms energy: -328.951260 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -67.576 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -80.766 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1019.053482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.053482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.080402 (E_RNA) where: Base-Base interactions energy: -723.521 where: short stacking energy: -294.905 Base-Backbone interact. energy: 0.072 local terms energy: -296.630811 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -885.140785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.140785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.040230 (E_RNA) where: Base-Base interactions energy: -594.557 where: short stacking energy: -238.388 Base-Backbone interact. energy: 7.323 local terms energy: -309.806146 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 11.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -903.803237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.803237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.837862 (E_RNA) where: Base-Base interactions energy: -629.642 where: short stacking energy: -244.922 Base-Backbone interact. energy: -0.779 local terms energy: -277.416347 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1322.729583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.729583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.636909 (E_RNA) where: Base-Base interactions energy: -918.537 where: short stacking energy: -384.586 Base-Backbone interact. energy: -0.912 local terms energy: -404.188018 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -76.120 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -59.039 tors. eta vs tors. theta energy: -112.486 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1302.328158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.328158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.336367 (E_RNA) where: Base-Base interactions energy: -912.318 where: short stacking energy: -385.270 Base-Backbone interact. energy: -2.042 local terms energy: -389.976382 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -61.945 tors. eta vs tors. theta energy: -119.051 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1239.916693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.916693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.917908 (E_RNA) where: Base-Base interactions energy: -865.541 where: short stacking energy: -384.407 Base-Backbone interact. energy: -0.585 local terms energy: -374.791796 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -111.753 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1220.210531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.821239 (E_RNA) where: Base-Base interactions energy: -851.220 where: short stacking energy: -369.683 Base-Backbone interact. energy: -0.720 local terms energy: -368.881184 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -81.122 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -109.622 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1191.251085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.251085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.390535 (E_RNA) where: Base-Base interactions energy: -825.452 where: short stacking energy: -338.235 Base-Backbone interact. energy: -2.189 local terms energy: -364.749400 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -108.472 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1091.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.466832 (E_RNA) where: Base-Base interactions energy: -769.631 where: short stacking energy: -324.606 Base-Backbone interact. energy: -0.769 local terms energy: -325.066694 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -83.724 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1041.256936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.256936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.191254 (E_RNA) where: Base-Base interactions energy: -740.748 where: short stacking energy: -307.630 Base-Backbone interact. energy: 0.473 local terms energy: -301.916556 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -94.807 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1025.016617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.016617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.490986 (E_RNA) where: Base-Base interactions energy: -711.691 where: short stacking energy: -286.222 Base-Backbone interact. energy: -0.073 local terms energy: -314.727154 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -81.550 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -913.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.862018 (E_RNA) where: Base-Base interactions energy: -639.700 where: short stacking energy: -256.387 Base-Backbone interact. energy: -1.712 local terms energy: -285.449253 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -66.963 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 13.623 (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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -880.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.756341 (E_RNA) where: Base-Base interactions energy: -601.981 where: short stacking energy: -225.459 Base-Backbone interact. energy: -1.028 local terms energy: -286.746746 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1316.222898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.222898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.682592 (E_RNA) where: Base-Base interactions energy: -916.609 where: short stacking energy: -390.398 Base-Backbone interact. energy: -0.762 local terms energy: -399.311156 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -83.711 flat angles P-C4'-P energy: -62.212 tors. eta vs tors. theta energy: -113.038 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1286.717914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.717914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.960286 (E_RNA) where: Base-Base interactions energy: -893.865 where: short stacking energy: -370.647 Base-Backbone interact. energy: -0.134 local terms energy: -393.961317 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -63.158 tors. eta vs tors. theta energy: -114.749 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1241.912159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.912159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.699909 (E_RNA) where: Base-Base interactions energy: -864.405 where: short stacking energy: -369.126 Base-Backbone interact. energy: -0.910 local terms energy: -378.385758 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -85.203 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -110.619 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1200.567106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.567106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.708451 (E_RNA) where: Base-Base interactions energy: -828.152 where: short stacking energy: -364.619 Base-Backbone interact. energy: -1.297 local terms energy: -373.258799 where: bonds (distance) C4'-P energy: -67.179 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -106.042 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1205.110965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.110965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.245410 (E_RNA) where: Base-Base interactions energy: -833.068 where: short stacking energy: -364.322 Base-Backbone interact. energy: -1.744 local terms energy: -371.433626 where: bonds (distance) C4'-P energy: -76.986 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -75.854 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -108.808 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1072.286813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.286813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.688588 (E_RNA) where: Base-Base interactions energy: -744.356 where: short stacking energy: -313.151 Base-Backbone interact. energy: -1.048 local terms energy: -330.284223 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -91.051 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1034.278574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.278574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.038610 (E_RNA) where: Base-Base interactions energy: -727.254 where: short stacking energy: -303.507 Base-Backbone interact. energy: -1.742 local terms energy: -308.042721 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -993.423147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.423147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.756276 (E_RNA) where: Base-Base interactions energy: -695.388 where: short stacking energy: -289.356 Base-Backbone interact. energy: -1.853 local terms energy: -298.515259 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -925.452919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.452919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.797026 (E_RNA) where: Base-Base interactions energy: -678.736 where: short stacking energy: -270.165 Base-Backbone interact. energy: -1.789 local terms energy: -255.271879 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 10.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -889.717757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.717757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.316403 (E_RNA) where: Base-Base interactions energy: -628.076 where: short stacking energy: -268.302 Base-Backbone interact. energy: -2.013 local terms energy: -270.226485 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1322.431686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.942553 (E_RNA) where: Base-Base interactions energy: -932.506 where: short stacking energy: -388.894 Base-Backbone interact. energy: -1.591 local terms energy: -388.845044 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -75.048 flat angles C4'-P-C4' energy: -81.267 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -116.400 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1278.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.785013 (E_RNA) where: Base-Base interactions energy: -889.006 where: short stacking energy: -367.011 Base-Backbone interact. energy: -0.572 local terms energy: -390.207745 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -74.350 flat angles C4'-P-C4' energy: -77.399 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -117.823 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1235.593921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.593921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.440621 (E_RNA) where: Base-Base interactions energy: -860.615 where: short stacking energy: -382.041 Base-Backbone interact. energy: -0.797 local terms energy: -376.028016 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -114.436 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1196.893873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.893873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.574205 (E_RNA) where: Base-Base interactions energy: -824.585 where: short stacking energy: -349.572 Base-Backbone interact. energy: 0.046 local terms energy: -374.035441 where: bonds (distance) C4'-P energy: -71.751 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -98.319 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1189.070322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.070322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.320955 (E_RNA) where: Base-Base interactions energy: -830.413 where: short stacking energy: -355.270 Base-Backbone interact. energy: -1.042 local terms energy: -358.866181 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -104.649 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: 190 Temperature: 1.150000 Total energy: -1054.516886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.516886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.646498 (E_RNA) where: Base-Base interactions energy: -738.944 where: short stacking energy: -296.466 Base-Backbone interact. energy: -0.349 local terms energy: -321.353505 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1061.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.408783 (E_RNA) where: Base-Base interactions energy: -758.722 where: short stacking energy: -320.743 Base-Backbone interact. energy: -0.379 local terms energy: -304.307299 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -89.295 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1006.735900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.735900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.915710 (E_RNA) where: Base-Base interactions energy: -720.709 where: short stacking energy: -295.720 Base-Backbone interact. energy: -1.192 local terms energy: -287.014084 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -77.442 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -887.590882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.590882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.097043 (E_RNA) where: Base-Base interactions energy: -609.847 where: short stacking energy: -269.113 Base-Backbone interact. energy: -2.181 local terms energy: -282.068660 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 6.506 (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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -868.617078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.617078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.304244 (E_RNA) where: Base-Base interactions energy: -623.021 where: short stacking energy: -259.167 Base-Backbone interact. energy: 0.365 local terms energy: -259.648206 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1302.795642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.795642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.017800 (E_RNA) where: Base-Base interactions energy: -915.663 where: short stacking energy: -392.965 Base-Backbone interact. energy: -2.010 local terms energy: -387.344150 where: bonds (distance) C4'-P energy: -59.418 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -84.235 flat angles P-C4'-P energy: -60.860 tors. eta vs tors. theta energy: -117.536 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1276.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.603236 (E_RNA) where: Base-Base interactions energy: -904.978 where: short stacking energy: -376.821 Base-Backbone interact. energy: -0.572 local terms energy: -372.053609 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -74.661 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -110.435 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1230.315540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.315540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.437573 (E_RNA) where: Base-Base interactions energy: -858.897 where: short stacking energy: -367.985 Base-Backbone interact. energy: -2.454 local terms energy: -370.087000 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -99.114 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1174.818293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.818293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.371730 (E_RNA) where: Base-Base interactions energy: -829.379 where: short stacking energy: -342.747 Base-Backbone interact. energy: 0.870 local terms energy: -348.863459 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -95.607 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1165.021445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.021445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.723376 (E_RNA) where: Base-Base interactions energy: -814.871 where: short stacking energy: -352.106 Base-Backbone interact. energy: -0.903 local terms energy: -349.949385 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -70.072 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -104.101 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1063.367440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.367440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.464061 (E_RNA) where: Base-Base interactions energy: -728.651 where: short stacking energy: -304.598 Base-Backbone interact. energy: -1.554 local terms energy: -335.259175 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -87.829 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1029.162752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.162752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.828119 (E_RNA) where: Base-Base interactions energy: -724.837 where: short stacking energy: -302.648 Base-Backbone interact. energy: -1.674 local terms energy: -305.317205 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -66.818 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -84.573 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1007.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.519268 (E_RNA) where: Base-Base interactions energy: -705.130 where: short stacking energy: -303.310 Base-Backbone interact. energy: -2.788 local terms energy: -302.600796 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -82.504 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -894.797098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.797098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.470644 (E_RNA) where: Base-Base interactions energy: -631.388 where: short stacking energy: -264.835 Base-Backbone interact. energy: -1.126 local terms energy: -268.956506 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -862.670841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.670841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.664122 (E_RNA) where: Base-Base interactions energy: -624.730 where: short stacking energy: -251.940 Base-Backbone interact. energy: 0.024 local terms energy: -247.959035 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 9.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1296.863406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.863406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.466916 (E_RNA) where: Base-Base interactions energy: -904.771 where: short stacking energy: -383.317 Base-Backbone interact. energy: -1.447 local terms energy: -391.248304 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -112.396 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1289.951848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.951848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.990530 (E_RNA) where: Base-Base interactions energy: -909.415 where: short stacking energy: -390.371 Base-Backbone interact. energy: -3.314 local terms energy: -378.261868 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -116.980 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1249.221698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.221698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.059334 (E_RNA) where: Base-Base interactions energy: -877.472 where: short stacking energy: -370.406 Base-Backbone interact. energy: -1.087 local terms energy: -371.500318 where: bonds (distance) C4'-P energy: -69.679 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -112.850 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1180.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.629277 (E_RNA) where: Base-Base interactions energy: -828.381 where: short stacking energy: -355.309 Base-Backbone interact. energy: -0.537 local terms energy: -352.710925 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -76.853 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1151.843599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.843599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.922107 (E_RNA) where: Base-Base interactions energy: -799.169 where: short stacking energy: -361.337 Base-Backbone interact. energy: -0.101 local terms energy: -353.651610 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1103.804043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.804043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.979908 (E_RNA) where: Base-Base interactions energy: -757.463 where: short stacking energy: -311.813 Base-Backbone interact. energy: -0.609 local terms energy: -349.907494 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -89.874 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1037.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.921537 (E_RNA) where: Base-Base interactions energy: -729.502 where: short stacking energy: -294.799 Base-Backbone interact. energy: -0.176 local terms energy: -311.243355 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -80.189 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -988.329022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.329022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.603354 (E_RNA) where: Base-Base interactions energy: -690.447 where: short stacking energy: -277.856 Base-Backbone interact. energy: -0.935 local terms energy: -298.221987 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -77.292 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -889.819512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.819512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.238802 (E_RNA) where: Base-Base interactions energy: -638.524 where: short stacking energy: -259.202 Base-Backbone interact. energy: 0.317 local terms energy: -258.031952 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 6.419 (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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -859.649206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.649206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.093743 (E_RNA) where: Base-Base interactions energy: -610.535 where: short stacking energy: -239.200 Base-Backbone interact. energy: 0.964 local terms energy: -259.522924 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1308.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.130125 (E_RNA) where: Base-Base interactions energy: -922.744 where: short stacking energy: -393.928 Base-Backbone interact. energy: -0.916 local terms energy: -385.470025 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -83.665 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -114.395 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1283.636081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.636081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.352359 (E_RNA) where: Base-Base interactions energy: -902.537 where: short stacking energy: -374.364 Base-Backbone interact. energy: -1.344 local terms energy: -380.470691 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -80.949 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -106.775 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1227.939566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.939566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.951843 (E_RNA) where: Base-Base interactions energy: -851.935 where: short stacking energy: -360.258 Base-Backbone interact. energy: -0.392 local terms energy: -377.625108 where: bonds (distance) C4'-P energy: -76.087 bonds (distance) P-C4' energy: -76.741 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -100.884 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1198.460959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.460959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.960049 (E_RNA) where: Base-Base interactions energy: -837.579 where: short stacking energy: -345.786 Base-Backbone interact. energy: -0.772 local terms energy: -361.609551 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -99.916 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1178.751767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.751767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.659512 (E_RNA) where: Base-Base interactions energy: -829.201 where: short stacking energy: -350.652 Base-Backbone interact. energy: -0.748 local terms energy: -350.710761 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -76.784 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -103.296 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1077.027205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.027205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.515702 (E_RNA) where: Base-Base interactions energy: -755.807 where: short stacking energy: -325.719 Base-Backbone interact. energy: 0.857 local terms energy: -327.565443 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -92.462 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1020.492828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.492828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.768441 (E_RNA) where: Base-Base interactions energy: -719.375 where: short stacking energy: -286.203 Base-Backbone interact. energy: 1.107 local terms energy: -306.500609 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1004.241820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.241820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.376473 (E_RNA) where: Base-Base interactions energy: -713.031 where: short stacking energy: -272.944 Base-Backbone interact. energy: 1.324 local terms energy: -293.670214 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -900.980204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.980204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.969522 (E_RNA) where: Base-Base interactions energy: -625.104 where: short stacking energy: -250.504 Base-Backbone interact. energy: 0.929 local terms energy: -282.794788 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 5.989 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -874.347200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.347200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.635551 (E_RNA) where: Base-Base interactions energy: -621.166 where: short stacking energy: -251.092 Base-Backbone interact. energy: 1.636 local terms energy: -263.105047 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -58.578 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: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1331.091282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.091282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.757815 (E_RNA) where: Base-Base interactions energy: -936.322 where: short stacking energy: -380.436 Base-Backbone interact. energy: -1.627 local terms energy: -393.809256 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -77.217 flat angles C4'-P-C4' energy: -80.435 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -114.952 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1295.600442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.600442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.471115 (E_RNA) where: Base-Base interactions energy: -939.252 where: short stacking energy: -393.691 Base-Backbone interact. energy: -0.581 local terms energy: -356.638796 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -104.494 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1204.065652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.065652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.581905 (E_RNA) where: Base-Base interactions energy: -844.827 where: short stacking energy: -370.378 Base-Backbone interact. energy: -1.141 local terms energy: -358.613350 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -80.265 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -97.962 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1218.877603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.877603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.961661 (E_RNA) where: Base-Base interactions energy: -856.760 where: short stacking energy: -356.736 Base-Backbone interact. energy: -0.425 local terms energy: -362.777024 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -101.860 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1172.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.475305 (E_RNA) where: Base-Base interactions energy: -817.902 where: short stacking energy: -346.245 Base-Backbone interact. energy: 0.927 local terms energy: -356.500122 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -72.226 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1088.801130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.801130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.283213 (E_RNA) where: Base-Base interactions energy: -761.805 where: short stacking energy: -325.892 Base-Backbone interact. energy: -3.223 local terms energy: -326.255058 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -88.780 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1047.405985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.405985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.401726 (E_RNA) where: Base-Base interactions energy: -734.570 where: short stacking energy: -309.672 Base-Backbone interact. energy: 0.390 local terms energy: -317.221313 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -81.932 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1019.105140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.105140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.558346 (E_RNA) where: Base-Base interactions energy: -723.204 where: short stacking energy: -295.220 Base-Backbone interact. energy: -1.397 local terms energy: -297.957367 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -93.006 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -910.848262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.848262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.497773 (E_RNA) where: Base-Base interactions energy: -648.506 where: short stacking energy: -273.388 Base-Backbone interact. energy: -0.709 local terms energy: -266.283350 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -852.584040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.584040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.225300 (E_RNA) where: Base-Base interactions energy: -595.156 where: short stacking energy: -231.344 Base-Backbone interact. energy: -1.287 local terms energy: -265.781492 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1319.007330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.007330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.364694 (E_RNA) where: Base-Base interactions energy: -922.411 where: short stacking energy: -383.608 Base-Backbone interact. energy: 2.101 local terms energy: -399.055025 where: bonds (distance) C4'-P energy: -77.058 bonds (distance) P-C4' energy: -70.179 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -117.689 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1302.609833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.609833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.462984 (E_RNA) where: Base-Base interactions energy: -922.283 where: short stacking energy: -399.014 Base-Backbone interact. energy: -1.008 local terms energy: -380.172334 where: bonds (distance) C4'-P energy: -68.863 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -109.903 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1222.698217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.558578 (E_RNA) where: Base-Base interactions energy: -851.706 where: short stacking energy: -373.751 Base-Backbone interact. energy: -0.975 local terms energy: -370.877595 where: bonds (distance) C4'-P energy: -74.068 bonds (distance) P-C4' energy: -71.137 flat angles C4'-P-C4' energy: -76.974 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -110.939 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1218.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.744927 (E_RNA) where: Base-Base interactions energy: -849.238 where: short stacking energy: -367.371 Base-Backbone interact. energy: -2.755 local terms energy: -367.752153 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -73.105 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -107.627 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1178.419783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.419783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.974606 (E_RNA) where: Base-Base interactions energy: -827.289 where: short stacking energy: -344.338 Base-Backbone interact. energy: -0.936 local terms energy: -350.750536 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -100.149 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1089.896965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.896965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.341598 (E_RNA) where: Base-Base interactions energy: -755.142 where: short stacking energy: -320.764 Base-Backbone interact. energy: -0.715 local terms energy: -339.485282 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1038.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.528045 (E_RNA) where: Base-Base interactions energy: -727.009 where: short stacking energy: -294.467 Base-Backbone interact. energy: 2.258 local terms energy: -314.776774 where: bonds (distance) C4'-P energy: -65.072 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1005.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.958929 (E_RNA) where: Base-Base interactions energy: -712.105 where: short stacking energy: -288.498 Base-Backbone interact. energy: -2.071 local terms energy: -296.783170 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 5.448 (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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -907.173327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.173327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.549782 (E_RNA) where: Base-Base interactions energy: -623.565 where: short stacking energy: -254.805 Base-Backbone interact. energy: -0.675 local terms energy: -298.309713 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -866.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.312199 (E_RNA) where: Base-Base interactions energy: -611.593 where: short stacking energy: -251.118 Base-Backbone interact. energy: -0.991 local terms energy: -266.728383 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1318.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.489849 (E_RNA) where: Base-Base interactions energy: -921.903 where: short stacking energy: -391.639 Base-Backbone interact. energy: -0.421 local terms energy: -396.166354 where: bonds (distance) C4'-P energy: -72.215 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -119.507 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1298.534385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.534385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.308440 (E_RNA) where: Base-Base interactions energy: -918.436 where: short stacking energy: -374.917 Base-Backbone interact. energy: -1.140 local terms energy: -379.732589 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -105.656 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1220.887750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.887750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.101999 (E_RNA) where: Base-Base interactions energy: -847.655 where: short stacking energy: -374.575 Base-Backbone interact. energy: -0.691 local terms energy: -374.756411 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -81.619 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -113.714 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1195.856805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.856805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.226150 (E_RNA) where: Base-Base interactions energy: -833.825 where: short stacking energy: -363.893 Base-Backbone interact. energy: -0.109 local terms energy: -363.292426 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -114.217 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1188.380512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.380512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.993457 (E_RNA) where: Base-Base interactions energy: -853.298 where: short stacking energy: -358.452 Base-Backbone interact. energy: -1.545 local terms energy: -334.151069 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -102.828 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1064.997529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.997529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.124263 (E_RNA) where: Base-Base interactions energy: -751.303 where: short stacking energy: -303.258 Base-Backbone interact. energy: -1.671 local terms energy: -315.149962 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -83.670 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1042.865288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.865288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.404008 (E_RNA) where: Base-Base interactions energy: -714.269 where: short stacking energy: -293.177 Base-Backbone interact. energy: 1.819 local terms energy: -333.954083 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -73.024 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -88.268 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1018.124218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.632938 (E_RNA) where: Base-Base interactions energy: -705.856 where: short stacking energy: -281.267 Base-Backbone interact. energy: -0.978 local terms energy: -315.799184 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -77.757 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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -886.937347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.937347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.576885 (E_RNA) where: Base-Base interactions energy: -625.651 where: short stacking energy: -248.767 Base-Backbone interact. energy: -1.045 local terms energy: -266.880624 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: 6.640 (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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -855.693476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.693476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.293611 (E_RNA) where: Base-Base interactions energy: -619.912 where: short stacking energy: -247.139 Base-Backbone interact. energy: 1.176 local terms energy: -247.556955 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1311.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.210384 (E_RNA) where: Base-Base interactions energy: -933.707 where: short stacking energy: -388.832 Base-Backbone interact. energy: 0.046 local terms energy: -378.548987 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -75.776 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -118.663 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1304.067143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.067143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.957575 (E_RNA) where: Base-Base interactions energy: -922.440 where: short stacking energy: -398.671 Base-Backbone interact. energy: 1.049 local terms energy: -383.566640 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1236.382057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.978403 (E_RNA) where: Base-Base interactions energy: -869.114 where: short stacking energy: -375.909 Base-Backbone interact. energy: 0.245 local terms energy: -368.109678 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -112.772 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1203.488862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.488862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.281790 (E_RNA) where: Base-Base interactions energy: -854.960 where: short stacking energy: -369.569 Base-Backbone interact. energy: -0.830 local terms energy: -348.492120 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -103.393 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1159.480331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.480331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.408672 (E_RNA) where: Base-Base interactions energy: -816.123 where: short stacking energy: -349.584 Base-Backbone interact. energy: -0.761 local terms energy: -343.524648 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -107.785 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1067.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.261169 (E_RNA) where: Base-Base interactions energy: -735.214 where: short stacking energy: -320.600 Base-Backbone interact. energy: -2.053 local terms energy: -331.993862 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1040.133516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.133516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.808674 (E_RNA) where: Base-Base interactions energy: -739.513 where: short stacking energy: -300.522 Base-Backbone interact. energy: -0.493 local terms energy: -305.803434 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -77.864 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1008.427742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.427742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.923425 (E_RNA) where: Base-Base interactions energy: -696.259 where: short stacking energy: -292.991 Base-Backbone interact. energy: -1.041 local terms energy: -314.623116 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -78.751 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -885.470353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.470353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.354115 (E_RNA) where: Base-Base interactions energy: -622.021 where: short stacking energy: -256.095 Base-Backbone interact. energy: -0.440 local terms energy: -273.893234 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -822.997546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.997546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.286214 (E_RNA) where: Base-Base interactions energy: -567.250 where: short stacking energy: -216.082 Base-Backbone interact. energy: 0.129 local terms energy: -264.165821 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -57.296 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1323.719243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.719243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.799098 (E_RNA) where: Base-Base interactions energy: -926.748 where: short stacking energy: -380.421 Base-Backbone interact. energy: -2.243 local terms energy: -394.807470 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -118.675 Dist. restrs. and SS energy: 0.080 (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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1289.603798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.603798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.008170 (E_RNA) where: Base-Base interactions energy: -921.669 where: short stacking energy: -371.471 Base-Backbone interact. energy: -1.695 local terms energy: -366.644505 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -109.239 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1235.971770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.971770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.075503 (E_RNA) where: Base-Base interactions energy: -858.935 where: short stacking energy: -364.238 Base-Backbone interact. energy: -1.416 local terms energy: -376.724664 where: bonds (distance) C4'-P energy: -71.111 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -109.958 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1180.693427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.693427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.873230 (E_RNA) where: Base-Base interactions energy: -797.718 where: short stacking energy: -342.087 Base-Backbone interact. energy: -1.556 local terms energy: -382.600013 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1150.778827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.385595 (E_RNA) where: Base-Base interactions energy: -802.828 where: short stacking energy: -366.334 Base-Backbone interact. energy: -0.020 local terms energy: -348.537754 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -106.586 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1083.585214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.585214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.359134 (E_RNA) where: Base-Base interactions energy: -767.616 where: short stacking energy: -329.034 Base-Backbone interact. energy: 0.344 local terms energy: -318.087114 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -97.621 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1015.694757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.694757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.380370 (E_RNA) where: Base-Base interactions energy: -704.319 where: short stacking energy: -288.937 Base-Backbone interact. energy: 2.396 local terms energy: -319.458020 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1029.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.244709 (E_RNA) where: Base-Base interactions energy: -712.363 where: short stacking energy: -295.948 Base-Backbone interact. energy: -1.550 local terms energy: -316.331016 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -66.952 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -917.058660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.058660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.707221 (E_RNA) where: Base-Base interactions energy: -629.666 where: short stacking energy: -260.364 Base-Backbone interact. energy: -1.899 local terms energy: -288.142352 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -72.964 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -833.488324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.488324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.831239 (E_RNA) where: Base-Base interactions energy: -587.614 where: short stacking energy: -263.391 Base-Backbone interact. energy: 0.622 local terms energy: -263.839636 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1324.395910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.395910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.426669 (E_RNA) where: Base-Base interactions energy: -919.200 where: short stacking energy: -383.435 Base-Backbone interact. energy: -0.647 local terms energy: -405.579084 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -76.431 flat angles C4'-P-C4' energy: -84.319 flat angles P-C4'-P energy: -62.261 tors. eta vs tors. theta energy: -114.826 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1294.254022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.254022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.933523 (E_RNA) where: Base-Base interactions energy: -914.177 where: short stacking energy: -379.388 Base-Backbone interact. energy: -1.070 local terms energy: -379.686028 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -79.594 flat angles P-C4'-P energy: -65.213 tors. eta vs tors. theta energy: -109.587 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1235.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.510719 (E_RNA) where: Base-Base interactions energy: -854.563 where: short stacking energy: -366.818 Base-Backbone interact. energy: 0.077 local terms energy: -382.024420 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -109.773 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1187.155529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.155529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.111012 (E_RNA) where: Base-Base interactions energy: -828.445 where: short stacking energy: -367.250 Base-Backbone interact. energy: -2.439 local terms energy: -357.227147 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1163.493331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.493331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.777982 (E_RNA) where: Base-Base interactions energy: -792.926 where: short stacking energy: -346.332 Base-Backbone interact. energy: -0.207 local terms energy: -371.645484 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -74.722 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -110.401 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1057.657417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.657417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.661575 (E_RNA) where: Base-Base interactions energy: -726.988 where: short stacking energy: -307.417 Base-Backbone interact. energy: -2.142 local terms energy: -332.531246 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -79.374 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1084.452764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.452764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.593328 (E_RNA) where: Base-Base interactions energy: -775.070 where: short stacking energy: -321.007 Base-Backbone interact. energy: 1.246 local terms energy: -313.768893 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -87.301 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1020.605717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.605717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.998231 (E_RNA) where: Base-Base interactions energy: -699.235 where: short stacking energy: -296.175 Base-Backbone interact. energy: -1.479 local terms energy: -326.284619 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -92.841 Dist. restrs. and SS energy: 6.393 (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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -931.173329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.173329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.675505 (E_RNA) where: Base-Base interactions energy: -631.531 where: short stacking energy: -249.481 Base-Backbone interact. energy: -1.089 local terms energy: -304.055260 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -828.213837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.213837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.048192 (E_RNA) where: Base-Base interactions energy: -589.824 where: short stacking energy: -241.927 Base-Backbone interact. energy: -1.404 local terms energy: -245.820233 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 8.834 (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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1340.152271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.152271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.328088 (E_RNA) where: Base-Base interactions energy: -946.885 where: short stacking energy: -398.502 Base-Backbone interact. energy: -0.493 local terms energy: -392.950446 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -69.176 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -113.310 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1311.882120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.882120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.276826 (E_RNA) where: Base-Base interactions energy: -921.211 where: short stacking energy: -392.854 Base-Backbone interact. energy: -0.725 local terms energy: -390.341027 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -84.492 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -118.197 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1247.304251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.304251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.041298 (E_RNA) where: Base-Base interactions energy: -876.753 where: short stacking energy: -364.347 Base-Backbone interact. energy: -1.817 local terms energy: -369.470881 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -100.880 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1213.170066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.170066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.122642 (E_RNA) where: Base-Base interactions energy: -859.416 where: short stacking energy: -364.254 Base-Backbone interact. energy: -2.093 local terms energy: -353.613106 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -109.467 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1140.569566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.569566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.659905 (E_RNA) where: Base-Base interactions energy: -784.612 where: short stacking energy: -320.445 Base-Backbone interact. energy: -1.293 local terms energy: -355.754717 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -95.356 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1035.777301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.777301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.212765 (E_RNA) where: Base-Base interactions energy: -709.221 where: short stacking energy: -305.335 Base-Backbone interact. energy: -2.116 local terms energy: -328.875965 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -86.452 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1066.335721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.335721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.692917 (E_RNA) where: Base-Base interactions energy: -754.843 where: short stacking energy: -318.090 Base-Backbone interact. energy: 1.519 local terms energy: -315.368746 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1005.550460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.550460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.829296 (E_RNA) where: Base-Base interactions energy: -697.815 where: short stacking energy: -281.601 Base-Backbone interact. energy: 0.418 local terms energy: -309.431556 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -888.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.712082 (E_RNA) where: Base-Base interactions energy: -627.543 where: short stacking energy: -265.012 Base-Backbone interact. energy: -0.862 local terms energy: -268.307183 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -68.919 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -869.083673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.083673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.239770 (E_RNA) where: Base-Base interactions energy: -620.773 where: short stacking energy: -256.894 Base-Backbone interact. energy: -1.600 local terms energy: -257.867282 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1329.926594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.926594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.638392 (E_RNA) where: Base-Base interactions energy: -927.128 where: short stacking energy: -382.015 Base-Backbone interact. energy: -0.600 local terms energy: -402.910016 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -62.906 tors. eta vs tors. theta energy: -117.003 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1310.227460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.227460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.515148 (E_RNA) where: Base-Base interactions energy: -932.055 where: short stacking energy: -398.391 Base-Backbone interact. energy: -0.458 local terms energy: -379.002555 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -79.301 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -118.721 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1258.977474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.977474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.292604 (E_RNA) where: Base-Base interactions energy: -877.216 where: short stacking energy: -380.687 Base-Backbone interact. energy: -0.152 local terms energy: -381.924397 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -86.980 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -108.256 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1210.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.172940 (E_RNA) where: Base-Base interactions energy: -845.781 where: short stacking energy: -355.854 Base-Backbone interact. energy: 1.406 local terms energy: -366.798470 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -72.938 flat angles C4'-P-C4' energy: -71.232 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -105.641 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1130.193457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.193457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.446191 (E_RNA) where: Base-Base interactions energy: -784.413 where: short stacking energy: -348.885 Base-Backbone interact. energy: -1.896 local terms energy: -345.136802 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -100.205 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1122.372774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.372774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.113443 (E_RNA) where: Base-Base interactions energy: -789.218 where: short stacking energy: -332.574 Base-Backbone interact. energy: 2.770 local terms energy: -337.665464 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1009.991799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.991799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.599225 (E_RNA) where: Base-Base interactions energy: -712.442 where: short stacking energy: -279.374 Base-Backbone interact. energy: 1.598 local terms energy: -302.754815 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1027.603379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.603379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.899299 (E_RNA) where: Base-Base interactions energy: -716.504 where: short stacking energy: -311.484 Base-Backbone interact. energy: -1.655 local terms energy: -310.740443 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -915.196021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.196021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.297549 (E_RNA) where: Base-Base interactions energy: -634.771 where: short stacking energy: -269.609 Base-Backbone interact. energy: 2.206 local terms energy: -288.732637 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 6.102 (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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -854.555314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.555314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.223678 (E_RNA) where: Base-Base interactions energy: -600.918 where: short stacking energy: -239.049 Base-Backbone interact. energy: -0.483 local terms energy: -260.822888 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1315.266200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.266200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.792505 (E_RNA) where: Base-Base interactions energy: -915.776 where: short stacking energy: -390.342 Base-Backbone interact. energy: -1.338 local terms energy: -398.677816 where: bonds (distance) C4'-P energy: -77.455 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -79.785 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -114.826 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1321.259194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.259194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.670616 (E_RNA) where: Base-Base interactions energy: -946.551 where: short stacking energy: -388.705 Base-Backbone interact. energy: -0.461 local terms energy: -375.657858 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -112.993 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1246.166387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.166387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.162161 (E_RNA) where: Base-Base interactions energy: -868.925 where: short stacking energy: -373.993 Base-Backbone interact. energy: -0.772 local terms energy: -377.465377 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -111.726 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1231.726829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.726829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.634447 (E_RNA) where: Base-Base interactions energy: -884.575 where: short stacking energy: -371.113 Base-Backbone interact. energy: -2.097 local terms energy: -345.961545 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -102.841 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1154.639711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.639711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.854277 (E_RNA) where: Base-Base interactions energy: -785.300 where: short stacking energy: -343.497 Base-Backbone interact. energy: 0.516 local terms energy: -371.070078 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -53.454 tors. eta vs tors. theta energy: -98.510 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1092.888961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.888961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.850374 (E_RNA) where: Base-Base interactions energy: -769.887 where: short stacking energy: -316.576 Base-Backbone interact. energy: 0.066 local terms energy: -324.029541 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -92.471 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1045.026757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.026757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.291407 (E_RNA) where: Base-Base interactions energy: -731.134 where: short stacking energy: -293.171 Base-Backbone interact. energy: -1.846 local terms energy: -313.311667 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1002.204774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.204774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.648973 (E_RNA) where: Base-Base interactions energy: -696.550 where: short stacking energy: -288.653 Base-Backbone interact. energy: -0.750 local terms energy: -311.349349 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -83.418 Dist. restrs. and SS energy: 6.444 (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: 202 Temperature: 1.300000 Total energy: -949.154995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.154995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.449238 (E_RNA) where: Base-Base interactions energy: -679.262 where: short stacking energy: -265.710 Base-Backbone interact. energy: 5.005 local terms energy: -283.192128 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -871.985279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.985279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.624179 (E_RNA) where: Base-Base interactions energy: -611.186 where: short stacking energy: -253.841 Base-Backbone interact. energy: 1.444 local terms energy: -268.882528 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1316.003039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.003039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.693007 (E_RNA) where: Base-Base interactions energy: -936.700 where: short stacking energy: -385.945 Base-Backbone interact. energy: -2.189 local terms energy: -377.803623 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -120.486 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1311.647118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.647118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.629878 (E_RNA) where: Base-Base interactions energy: -924.351 where: short stacking energy: -379.726 Base-Backbone interact. energy: -0.901 local terms energy: -387.378055 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -110.137 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1224.655212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.655212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.018665 (E_RNA) where: Base-Base interactions energy: -862.740 where: short stacking energy: -370.141 Base-Backbone interact. energy: 1.122 local terms energy: -364.400703 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -109.720 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1205.594506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.594506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.895004 (E_RNA) where: Base-Base interactions energy: -837.012 where: short stacking energy: -370.047 Base-Backbone interact. energy: -2.032 local terms energy: -367.851174 where: bonds (distance) C4'-P energy: -73.713 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -105.044 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1122.446292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.446292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.120851 (E_RNA) where: Base-Base interactions energy: -771.895 where: short stacking energy: -344.468 Base-Backbone interact. energy: -0.587 local terms energy: -350.638218 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -73.980 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -98.409 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1103.069122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.069122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.090623 (E_RNA) where: Base-Base interactions energy: -784.017 where: short stacking energy: -328.141 Base-Backbone interact. energy: -1.180 local terms energy: -320.893325 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -91.592 Dist. restrs. and SS energy: 3.022 (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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1045.090430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.090430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.135999 (E_RNA) where: Base-Base interactions energy: -732.187 where: short stacking energy: -303.436 Base-Backbone interact. energy: -1.125 local terms energy: -312.824224 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -993.639633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.639633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.752940 (E_RNA) where: Base-Base interactions energy: -698.772 where: short stacking energy: -283.675 Base-Backbone interact. energy: 1.147 local terms energy: -298.127855 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -78.251 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -961.981993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.981993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.827628 (E_RNA) where: Base-Base interactions energy: -678.425 where: short stacking energy: -274.496 Base-Backbone interact. energy: -0.946 local terms energy: -289.456732 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -882.180919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.180919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.482468 (E_RNA) where: Base-Base interactions energy: -635.775 where: short stacking energy: -258.159 Base-Backbone interact. energy: -2.067 local terms energy: -254.640521 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1326.297136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.297136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.944349 (E_RNA) where: Base-Base interactions energy: -944.767 where: short stacking energy: -386.554 Base-Backbone interact. energy: -0.728 local terms energy: -381.449531 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -76.481 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -111.683 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1309.621486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.621486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.228056 (E_RNA) where: Base-Base interactions energy: -924.530 where: short stacking energy: -381.663 Base-Backbone interact. energy: -1.571 local terms energy: -384.127051 where: bonds (distance) C4'-P energy: -73.656 bonds (distance) P-C4' energy: -74.447 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -116.747 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1211.743361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.743361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.383104 (E_RNA) where: Base-Base interactions energy: -836.157 where: short stacking energy: -375.616 Base-Backbone interact. energy: -0.846 local terms energy: -375.380321 where: bonds (distance) C4'-P energy: -69.471 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -110.633 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1200.143703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.143703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.594239 (E_RNA) where: Base-Base interactions energy: -841.555 where: short stacking energy: -365.016 Base-Backbone interact. energy: -0.668 local terms energy: -359.370914 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -72.154 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1117.000807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.000807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.508697 (E_RNA) where: Base-Base interactions energy: -795.483 where: short stacking energy: -334.486 Base-Backbone interact. energy: 0.053 local terms energy: -327.078822 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -88.887 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: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1115.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.013807 (E_RNA) where: Base-Base interactions energy: -763.450 where: short stacking energy: -330.899 Base-Backbone interact. energy: -1.167 local terms energy: -351.396942 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -84.320 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -101.355 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1063.768610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.768610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.225568 (E_RNA) where: Base-Base interactions energy: -745.767 where: short stacking energy: -320.791 Base-Backbone interact. energy: 0.485 local terms energy: -319.943915 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -75.218 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -85.518 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -993.284396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.284396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.554755 (E_RNA) where: Base-Base interactions energy: -697.369 where: short stacking energy: -275.334 Base-Backbone interact. energy: -2.562 local terms energy: -297.623617 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -83.929 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -899.975301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.975301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.559540 (E_RNA) where: Base-Base interactions energy: -631.176 where: short stacking energy: -248.350 Base-Backbone interact. energy: -1.214 local terms energy: -273.169330 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -864.917382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.917382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.113451 (E_RNA) where: Base-Base interactions energy: -596.222 where: short stacking energy: -250.158 Base-Backbone interact. energy: 2.876 local terms energy: -281.767513 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1319.177063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.177063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.512367 (E_RNA) where: Base-Base interactions energy: -912.422 where: short stacking energy: -375.369 Base-Backbone interact. energy: -1.554 local terms energy: -405.536882 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -77.938 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -114.392 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1290.222237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.222237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.482399 (E_RNA) where: Base-Base interactions energy: -907.567 where: short stacking energy: -376.061 Base-Backbone interact. energy: -0.944 local terms energy: -381.971172 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -109.889 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1237.513579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.513579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.428630 (E_RNA) where: Base-Base interactions energy: -870.221 where: short stacking energy: -379.242 Base-Backbone interact. energy: -0.784 local terms energy: -367.424262 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -108.780 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1200.311531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.311531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.153433 (E_RNA) where: Base-Base interactions energy: -848.187 where: short stacking energy: -367.513 Base-Backbone interact. energy: 0.354 local terms energy: -353.320991 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -106.403 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1122.560185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.560185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.193568 (E_RNA) where: Base-Base interactions energy: -799.744 where: short stacking energy: -336.366 Base-Backbone interact. energy: 2.536 local terms energy: -328.985011 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1086.973613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.973613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.744375 (E_RNA) where: Base-Base interactions energy: -748.361 where: short stacking energy: -324.825 Base-Backbone interact. energy: 0.903 local terms energy: -340.285834 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -95.460 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1076.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.577846 (E_RNA) where: Base-Base interactions energy: -768.213 where: short stacking energy: -325.698 Base-Backbone interact. energy: -0.588 local terms energy: -307.776640 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -88.173 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1007.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.551387 (E_RNA) where: Base-Base interactions energy: -685.769 where: short stacking energy: -283.268 Base-Backbone interact. energy: -1.601 local terms energy: -324.181483 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -79.522 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -892.406923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.406923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.561170 (E_RNA) where: Base-Base interactions energy: -606.833 where: short stacking energy: -246.542 Base-Backbone interact. energy: 2.876 local terms energy: -296.603823 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -66.479 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -890.515954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.515954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.009521 (E_RNA) where: Base-Base interactions energy: -634.569 where: short stacking energy: -261.761 Base-Backbone interact. energy: -0.804 local terms energy: -260.636610 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1315.714534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.714534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.936518 (E_RNA) where: Base-Base interactions energy: -930.044 where: short stacking energy: -386.539 Base-Backbone interact. energy: -0.516 local terms energy: -386.376885 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -71.516 flat angles C4'-P-C4' energy: -78.419 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -108.544 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1313.027327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.027327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.404593 (E_RNA) where: Base-Base interactions energy: -912.491 where: short stacking energy: -386.260 Base-Backbone interact. energy: -1.270 local terms energy: -399.643974 where: bonds (distance) C4'-P energy: -73.636 bonds (distance) P-C4' energy: -74.891 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -114.823 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1245.178582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.178582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.809890 (E_RNA) where: Base-Base interactions energy: -869.475 where: short stacking energy: -373.202 Base-Backbone interact. energy: 0.853 local terms energy: -377.187825 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -70.483 flat angles C4'-P-C4' energy: -81.429 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -109.503 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1184.835985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.835985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.563349 (E_RNA) where: Base-Base interactions energy: -814.065 where: short stacking energy: -346.254 Base-Backbone interact. energy: -0.140 local terms energy: -371.358335 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -74.665 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -111.191 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1109.677174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.677174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.723367 (E_RNA) where: Base-Base interactions energy: -769.852 where: short stacking energy: -318.419 Base-Backbone interact. energy: -0.764 local terms energy: -342.106722 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -87.976 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1088.974959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.974959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.519703 (E_RNA) where: Base-Base interactions energy: -764.626 where: short stacking energy: -328.280 Base-Backbone interact. energy: 0.226 local terms energy: -325.119023 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -64.938 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -95.336 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1106.060979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.060979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.697730 (E_RNA) where: Base-Base interactions energy: -782.447 where: short stacking energy: -337.974 Base-Backbone interact. energy: -0.951 local terms energy: -323.300219 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -101.526 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1002.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.019155 (E_RNA) where: Base-Base interactions energy: -706.855 where: short stacking energy: -299.782 Base-Backbone interact. energy: -1.603 local terms energy: -297.560847 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -75.600 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -937.552424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.552424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.553205 (E_RNA) where: Base-Base interactions energy: -669.908 where: short stacking energy: -286.334 Base-Backbone interact. energy: -0.498 local terms energy: -272.147413 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: 5.001 (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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -859.553162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.553162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.138547 (E_RNA) where: Base-Base interactions energy: -603.841 where: short stacking energy: -230.321 Base-Backbone interact. energy: -2.504 local terms energy: -261.793523 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1316.654107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.654107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.444777 (E_RNA) where: Base-Base interactions energy: -941.517 where: short stacking energy: -385.729 Base-Backbone interact. energy: 0.060 local terms energy: -376.988464 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -79.118 flat angles P-C4'-P energy: -60.780 tors. eta vs tors. theta energy: -112.090 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1300.008784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.008784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.307354 (E_RNA) where: Base-Base interactions energy: -908.814 where: short stacking energy: -396.745 Base-Backbone interact. energy: -0.697 local terms energy: -390.796665 where: bonds (distance) C4'-P energy: -74.817 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -80.030 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -115.522 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1260.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.863263 (E_RNA) where: Base-Base interactions energy: -886.806 where: short stacking energy: -388.472 Base-Backbone interact. energy: -0.317 local terms energy: -373.739778 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -71.160 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -112.421 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1169.165401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.165401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.322311 (E_RNA) where: Base-Base interactions energy: -817.273 where: short stacking energy: -342.942 Base-Backbone interact. energy: 1.484 local terms energy: -354.533678 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -107.165 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1115.280909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.280909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.402279 (E_RNA) where: Base-Base interactions energy: -786.106 where: short stacking energy: -321.206 Base-Backbone interact. energy: 0.684 local terms energy: -331.979743 where: bonds (distance) C4'-P energy: -67.645 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -87.590 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1108.254089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.254089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.537394 (E_RNA) where: Base-Base interactions energy: -768.164 where: short stacking energy: -337.153 Base-Backbone interact. energy: -0.720 local terms energy: -340.653419 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -77.832 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -100.201 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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1126.366620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.366620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.858666 (E_RNA) where: Base-Base interactions energy: -792.992 where: short stacking energy: -336.208 Base-Backbone interact. energy: -1.144 local terms energy: -332.722696 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -71.974 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -98.773 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -949.358334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.358334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.891575 (E_RNA) where: Base-Base interactions energy: -672.332 where: short stacking energy: -277.546 Base-Backbone interact. energy: -1.247 local terms energy: -284.312607 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -977.559490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.559490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.545608 (E_RNA) where: Base-Base interactions energy: -707.992 where: short stacking energy: -299.471 Base-Backbone interact. energy: -0.826 local terms energy: -271.727712 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -870.121802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.121802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.312891 (E_RNA) where: Base-Base interactions energy: -601.161 where: short stacking energy: -237.013 Base-Backbone interact. energy: 1.390 local terms energy: -277.541853 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -63.285 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: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1313.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.491522 (E_RNA) where: Base-Base interactions energy: -925.662 where: short stacking energy: -372.936 Base-Backbone interact. energy: -1.999 local terms energy: -386.829872 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -112.028 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1291.655423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.655423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.735721 (E_RNA) where: Base-Base interactions energy: -905.660 where: short stacking energy: -380.823 Base-Backbone interact. energy: -1.839 local terms energy: -385.236506 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -71.871 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -111.898 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1235.665961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.665961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.181910 (E_RNA) where: Base-Base interactions energy: -860.601 where: short stacking energy: -355.302 Base-Backbone interact. energy: -1.416 local terms energy: -374.164978 where: bonds (distance) C4'-P energy: -64.261 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -83.983 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -108.955 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1186.210172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.205734 (E_RNA) where: Base-Base interactions energy: -838.045 where: short stacking energy: -350.056 Base-Backbone interact. energy: -0.654 local terms energy: -348.506743 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -98.080 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1127.814852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.814852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.743372 (E_RNA) where: Base-Base interactions energy: -788.195 where: short stacking energy: -337.477 Base-Backbone interact. energy: -0.416 local terms energy: -341.132783 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -100.110 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1094.104845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.104845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.674683 (E_RNA) where: Base-Base interactions energy: -750.233 where: short stacking energy: -309.997 Base-Backbone interact. energy: -0.212 local terms energy: -347.230127 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -73.076 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -94.353 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1111.077120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.077120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.411816 (E_RNA) where: Base-Base interactions energy: -771.243 where: short stacking energy: -338.349 Base-Backbone interact. energy: -1.096 local terms energy: -340.072710 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -99.702 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -935.960147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.960147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.012449 (E_RNA) where: Base-Base interactions energy: -647.961 where: short stacking energy: -270.606 Base-Backbone interact. energy: 0.595 local terms energy: -297.646588 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -81.391 Dist. restrs. and SS energy: 9.052 (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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -970.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.002759 (E_RNA) where: Base-Base interactions energy: -682.892 where: short stacking energy: -289.718 Base-Backbone interact. energy: 3.534 local terms energy: -294.644837 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -73.933 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -889.617141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.617141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.123438 (E_RNA) where: Base-Base interactions energy: -620.152 where: short stacking energy: -255.712 Base-Backbone interact. energy: -0.676 local terms energy: -275.295719 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -73.079 Dist. restrs. and SS energy: 6.506 (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: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1329.136369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.136369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.000006 (E_RNA) where: Base-Base interactions energy: -928.950 where: short stacking energy: -386.147 Base-Backbone interact. energy: -0.783 local terms energy: -400.266952 where: bonds (distance) C4'-P energy: -69.942 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -89.459 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -114.179 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1297.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.511435 (E_RNA) where: Base-Base interactions energy: -910.289 where: short stacking energy: -380.571 Base-Backbone interact. energy: -1.481 local terms energy: -386.741283 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -87.537 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -112.420 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1220.648825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.648825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.875074 (E_RNA) where: Base-Base interactions energy: -847.632 where: short stacking energy: -349.327 Base-Backbone interact. energy: 2.077 local terms energy: -375.320892 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -105.282 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1146.651964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.651964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.707196 (E_RNA) where: Base-Base interactions energy: -794.164 where: short stacking energy: -327.937 Base-Backbone interact. energy: -0.495 local terms energy: -353.048085 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -57.855 tors. eta vs tors. theta energy: -93.734 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1113.956887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.956887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.905710 (E_RNA) where: Base-Base interactions energy: -770.765 where: short stacking energy: -345.289 Base-Backbone interact. energy: 0.759 local terms energy: -344.899965 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -99.918 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1113.238086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.238086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.726814 (E_RNA) where: Base-Base interactions energy: -754.320 where: short stacking energy: -327.164 Base-Backbone interact. energy: -1.424 local terms energy: -358.982460 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -75.562 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -101.639 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1041.408388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.408388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.862834 (E_RNA) where: Base-Base interactions energy: -736.913 where: short stacking energy: -316.355 Base-Backbone interact. energy: 2.355 local terms energy: -310.304108 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -85.399 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -991.058057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.058057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.499277 (E_RNA) where: Base-Base interactions energy: -698.304 where: short stacking energy: -289.051 Base-Backbone interact. energy: -1.561 local terms energy: -293.633627 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -77.769 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: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -912.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.125988 (E_RNA) where: Base-Base interactions energy: -639.569 where: short stacking energy: -267.260 Base-Backbone interact. energy: -0.648 local terms energy: -281.909767 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: 9.144 (S_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: 209 Temperature: 1.350000 Total energy: -875.494466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.494466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.363827 (E_RNA) where: Base-Base interactions energy: -621.037 where: short stacking energy: -265.206 Base-Backbone interact. energy: -0.002 local terms energy: -266.324605 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1322.662280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.662280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.312392 (E_RNA) where: Base-Base interactions energy: -921.661 where: short stacking energy: -391.754 Base-Backbone interact. energy: -0.884 local terms energy: -400.767690 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -88.708 flat angles P-C4'-P energy: -63.057 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1287.954953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.954953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.873017 (E_RNA) where: Base-Base interactions energy: -914.829 where: short stacking energy: -388.521 Base-Backbone interact. energy: -0.749 local terms energy: -373.295085 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -78.497 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -110.843 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1226.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.771724 (E_RNA) where: Base-Base interactions energy: -858.166 where: short stacking energy: -358.176 Base-Backbone interact. energy: -2.164 local terms energy: -366.441000 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -81.689 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -108.919 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1189.795841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.795841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.035442 (E_RNA) where: Base-Base interactions energy: -852.248 where: short stacking energy: -350.390 Base-Backbone interact. energy: -1.031 local terms energy: -337.756401 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -100.436 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1166.468300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.468300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.397675 (E_RNA) where: Base-Base interactions energy: -802.128 where: short stacking energy: -341.530 Base-Backbone interact. energy: -1.438 local terms energy: -363.831696 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -104.197 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1155.208665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.208665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.343307 (E_RNA) where: Base-Base interactions energy: -796.975 where: short stacking energy: -340.652 Base-Backbone interact. energy: -0.912 local terms energy: -359.455967 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -106.454 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1040.572599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.572599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.597110 (E_RNA) where: Base-Base interactions energy: -732.626 where: short stacking energy: -307.705 Base-Backbone interact. energy: -1.340 local terms energy: -309.630695 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -86.726 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1035.166490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.166490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.835128 (E_RNA) where: Base-Base interactions energy: -762.620 where: short stacking energy: -299.118 Base-Backbone interact. energy: 3.126 local terms energy: -279.341580 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -77.997 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -901.767083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.767083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.820698 (E_RNA) where: Base-Base interactions energy: -620.348 where: short stacking energy: -269.071 Base-Backbone interact. energy: -1.719 local terms energy: -286.753627 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -76.269 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -863.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.145674 (E_RNA) where: Base-Base interactions energy: -596.555 where: short stacking energy: -244.671 Base-Backbone interact. energy: 0.432 local terms energy: -275.023145 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -67.790 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1314.041078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.041078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.779730 (E_RNA) where: Base-Base interactions energy: -926.770 where: short stacking energy: -374.456 Base-Backbone interact. energy: -1.516 local terms energy: -386.493160 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -59.335 tors. eta vs tors. theta energy: -113.525 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1297.868007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.868007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.635118 (E_RNA) where: Base-Base interactions energy: -912.837 where: short stacking energy: -374.444 Base-Backbone interact. energy: -0.900 local terms energy: -384.898294 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -83.495 flat angles P-C4'-P energy: -60.849 tors. eta vs tors. theta energy: -117.062 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1239.376550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.475899 (E_RNA) where: Base-Base interactions energy: -849.583 where: short stacking energy: -385.416 Base-Backbone interact. energy: -1.272 local terms energy: -389.621048 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -109.931 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1193.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.775781 (E_RNA) where: Base-Base interactions energy: -836.488 where: short stacking energy: -351.371 Base-Backbone interact. energy: -0.653 local terms energy: -357.634113 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -112.099 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1170.350670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.350670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.096415 (E_RNA) where: Base-Base interactions energy: -828.159 where: short stacking energy: -362.189 Base-Backbone interact. energy: -2.463 local terms energy: -341.474353 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -56.582 tors. eta vs tors. theta energy: -101.715 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1156.974203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.974203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.504574 (E_RNA) where: Base-Base interactions energy: -814.988 where: short stacking energy: -350.668 Base-Backbone interact. energy: -1.680 local terms energy: -340.836695 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -102.597 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1071.379384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.379384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.630149 (E_RNA) where: Base-Base interactions energy: -754.686 where: short stacking energy: -323.797 Base-Backbone interact. energy: -0.469 local terms energy: -320.475227 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -71.908 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -88.752 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1023.786548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.786548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.060456 (E_RNA) where: Base-Base interactions energy: -714.087 where: short stacking energy: -297.836 Base-Backbone interact. energy: 4.341 local terms energy: -315.314176 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -88.225 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -853.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.241604 (E_RNA) where: Base-Base interactions energy: -578.367 where: short stacking energy: -240.252 Base-Backbone interact. energy: -1.953 local terms energy: -284.921338 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -866.758460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.758460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.427926 (E_RNA) where: Base-Base interactions energy: -564.291 where: short stacking energy: -227.266 Base-Backbone interact. energy: -1.680 local terms energy: -310.456400 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -75.985 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1323.153822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.153822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.446705 (E_RNA) where: Base-Base interactions energy: -935.726 where: short stacking energy: -389.977 Base-Backbone interact. energy: -1.003 local terms energy: -388.718564 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -116.949 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1299.327848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.327848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.974950 (E_RNA) where: Base-Base interactions energy: -905.642 where: short stacking energy: -381.489 Base-Backbone interact. energy: -1.785 local terms energy: -392.547244 where: bonds (distance) C4'-P energy: -73.268 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -81.782 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -110.474 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1226.114549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.114549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.831931 (E_RNA) where: Base-Base interactions energy: -854.345 where: short stacking energy: -361.674 Base-Backbone interact. energy: 1.584 local terms energy: -374.071270 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -109.462 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1207.997959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.997959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.147988 (E_RNA) where: Base-Base interactions energy: -827.659 where: short stacking energy: -355.539 Base-Backbone interact. energy: -0.574 local terms energy: -380.914687 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -114.354 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1162.805854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.805854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.147931 (E_RNA) where: Base-Base interactions energy: -805.213 where: short stacking energy: -342.910 Base-Backbone interact. energy: -1.139 local terms energy: -356.796252 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1136.992928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.992928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.466629 (E_RNA) where: Base-Base interactions energy: -789.043 where: short stacking energy: -334.948 Base-Backbone interact. energy: -1.668 local terms energy: -347.756239 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -100.121 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1057.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.263068 (E_RNA) where: Base-Base interactions energy: -731.085 where: short stacking energy: -294.826 Base-Backbone interact. energy: -1.346 local terms energy: -326.831542 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1060.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.575145 (E_RNA) where: Base-Base interactions energy: -749.415 where: short stacking energy: -322.602 Base-Backbone interact. energy: -1.668 local terms energy: -310.492101 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -919.296976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.296976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.890326 (E_RNA) where: Base-Base interactions energy: -633.163 where: short stacking energy: -249.480 Base-Backbone interact. energy: -0.574 local terms energy: -290.152877 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 4.593 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -861.304494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.304494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.331741 (E_RNA) where: Base-Base interactions energy: -601.232 where: short stacking energy: -254.133 Base-Backbone interact. energy: -1.201 local terms energy: -265.898932 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -73.675 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1326.445216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.445216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.089635 (E_RNA) where: Base-Base interactions energy: -942.071 where: short stacking energy: -404.325 Base-Backbone interact. energy: 1.083 local terms energy: -386.101154 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -122.041 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1285.479752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.479752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.329980 (E_RNA) where: Base-Base interactions energy: -916.389 where: short stacking energy: -385.986 Base-Backbone interact. energy: -1.449 local terms energy: -368.491880 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -75.330 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -111.785 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1229.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.163907 (E_RNA) where: Base-Base interactions energy: -865.274 where: short stacking energy: -380.816 Base-Backbone interact. energy: -0.782 local terms energy: -364.108242 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -114.138 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1212.641376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.036625 (E_RNA) where: Base-Base interactions energy: -849.042 where: short stacking energy: -362.337 Base-Backbone interact. energy: -3.081 local terms energy: -360.913552 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -65.644 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -106.293 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1150.557751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.557751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.075866 (E_RNA) where: Base-Base interactions energy: -815.420 where: short stacking energy: -336.479 Base-Backbone interact. energy: -0.640 local terms energy: -336.015849 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -100.889 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1109.627470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.627470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.341007 (E_RNA) where: Base-Base interactions energy: -781.612 where: short stacking energy: -324.794 Base-Backbone interact. energy: -0.757 local terms energy: -329.972269 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -70.020 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -83.145 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1103.843992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.843992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.019392 (E_RNA) where: Base-Base interactions energy: -771.386 where: short stacking energy: -325.805 Base-Backbone interact. energy: -2.338 local terms energy: -331.294785 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -74.234 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -100.449 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1064.794472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.794472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.876300 (E_RNA) where: Base-Base interactions energy: -744.305 where: short stacking energy: -314.431 Base-Backbone interact. energy: -1.317 local terms energy: -323.253924 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -86.726 Dist. restrs. and SS energy: 4.082 (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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -888.702842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.702842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.024618 (E_RNA) where: Base-Base interactions energy: -630.358 where: short stacking energy: -260.913 Base-Backbone interact. energy: -0.314 local terms energy: -267.352087 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -853.410066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.410066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.619892 (E_RNA) where: Base-Base interactions energy: -576.791 where: short stacking energy: -249.963 Base-Backbone interact. energy: -0.079 local terms energy: -285.750238 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1317.531147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.531147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.785076 (E_RNA) where: Base-Base interactions energy: -953.426 where: short stacking energy: -392.023 Base-Backbone interact. energy: -2.049 local terms energy: -363.310958 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -69.329 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -117.452 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1292.070936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.070936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.465522 (E_RNA) where: Base-Base interactions energy: -921.218 where: short stacking energy: -385.871 Base-Backbone interact. energy: -0.078 local terms energy: -371.169612 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -80.285 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -112.714 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1221.795710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.795710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.315434 (E_RNA) where: Base-Base interactions energy: -853.747 where: short stacking energy: -372.122 Base-Backbone interact. energy: 1.237 local terms energy: -369.805915 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -77.522 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -111.670 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1207.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.711680 (E_RNA) where: Base-Base interactions energy: -837.962 where: short stacking energy: -360.464 Base-Backbone interact. energy: -1.318 local terms energy: -369.431432 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -73.380 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1140.338823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.338823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.383481 (E_RNA) where: Base-Base interactions energy: -792.997 where: short stacking energy: -335.947 Base-Backbone interact. energy: -1.006 local terms energy: -347.380571 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -100.014 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1088.745967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.745967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.014649 (E_RNA) where: Base-Base interactions energy: -763.636 where: short stacking energy: -319.752 Base-Backbone interact. energy: -0.364 local terms energy: -328.014290 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1090.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.390349 (E_RNA) where: Base-Base interactions energy: -765.016 where: short stacking energy: -313.959 Base-Backbone interact. energy: -0.959 local terms energy: -326.414884 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -92.363 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1023.581239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.581239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.814248 (E_RNA) where: Base-Base interactions energy: -712.415 where: short stacking energy: -310.020 Base-Backbone interact. energy: 0.279 local terms energy: -316.677649 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -67.836 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -90.857 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -903.552882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.552882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.388769 (E_RNA) where: Base-Base interactions energy: -638.821 where: short stacking energy: -267.412 Base-Backbone interact. energy: -1.295 local terms energy: -268.273055 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 4.836 (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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -888.867254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.867254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.295815 (E_RNA) where: Base-Base interactions energy: -625.265 where: short stacking energy: -261.521 Base-Backbone interact. energy: 0.670 local terms energy: -271.700760 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1297.292828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.292828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.732913 (E_RNA) where: Base-Base interactions energy: -920.231 where: short stacking energy: -384.151 Base-Backbone interact. energy: -1.588 local terms energy: -375.913570 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -84.220 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -114.055 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1276.017222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.017222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.631810 (E_RNA) where: Base-Base interactions energy: -910.846 where: short stacking energy: -368.372 Base-Backbone interact. energy: -1.207 local terms energy: -364.578560 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -60.530 tors. eta vs tors. theta energy: -104.672 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1236.098138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.098138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.517892 (E_RNA) where: Base-Base interactions energy: -850.802 where: short stacking energy: -377.961 Base-Backbone interact. energy: -0.616 local terms energy: -385.100338 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -117.408 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1195.328481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.328481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.645959 (E_RNA) where: Base-Base interactions energy: -829.343 where: short stacking energy: -360.662 Base-Backbone interact. energy: -1.594 local terms energy: -365.709421 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -108.537 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1115.369662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.369662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.445286 (E_RNA) where: Base-Base interactions energy: -779.754 where: short stacking energy: -329.761 Base-Backbone interact. energy: -0.522 local terms energy: -336.168627 where: bonds (distance) C4'-P energy: -68.463 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -72.646 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -96.284 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1130.726366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.726366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.456114 (E_RNA) where: Base-Base interactions energy: -786.088 where: short stacking energy: -338.656 Base-Backbone interact. energy: 2.018 local terms energy: -347.386524 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -107.925 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1055.561015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.561015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.743423 (E_RNA) where: Base-Base interactions energy: -736.695 where: short stacking energy: -314.234 Base-Backbone interact. energy: -3.068 local terms energy: -320.980020 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -94.903 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1013.446376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.446376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.964588 (E_RNA) where: Base-Base interactions energy: -730.991 where: short stacking energy: -302.328 Base-Backbone interact. energy: 2.714 local terms energy: -286.688094 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -80.338 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -932.820278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.820278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.313163 (E_RNA) where: Base-Base interactions energy: -654.420 where: short stacking energy: -255.354 Base-Backbone interact. energy: -1.583 local terms energy: -288.309938 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 11.493 (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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -874.306077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.306077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.730043 (E_RNA) where: Base-Base interactions energy: -632.172 where: short stacking energy: -241.219 Base-Backbone interact. energy: -2.112 local terms energy: -249.445703 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1311.809833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.809833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.414967 (E_RNA) where: Base-Base interactions energy: -927.725 where: short stacking energy: -387.243 Base-Backbone interact. energy: -0.486 local terms energy: -384.204101 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -79.038 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -115.085 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1270.405455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.405455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.676574 (E_RNA) where: Base-Base interactions energy: -897.386 where: short stacking energy: -375.204 Base-Backbone interact. energy: -1.564 local terms energy: -371.725741 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -78.393 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -110.289 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1209.081353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.081353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.260135 (E_RNA) where: Base-Base interactions energy: -838.542 where: short stacking energy: -372.518 Base-Backbone interact. energy: -0.302 local terms energy: -371.415859 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -75.702 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -113.085 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1228.190085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.190085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.282229 (E_RNA) where: Base-Base interactions energy: -857.371 where: short stacking energy: -383.968 Base-Backbone interact. energy: -1.030 local terms energy: -370.881265 where: bonds (distance) C4'-P energy: -67.742 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -111.280 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1187.014396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.014396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.727362 (E_RNA) where: Base-Base interactions energy: -834.971 where: short stacking energy: -361.468 Base-Backbone interact. energy: -0.257 local terms energy: -354.499722 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -106.207 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1139.661897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.661897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.536865 (E_RNA) where: Base-Base interactions energy: -795.229 where: short stacking energy: -315.195 Base-Backbone interact. energy: -0.397 local terms energy: -344.911516 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -103.050 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1043.133659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.133659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.985309 (E_RNA) where: Base-Base interactions energy: -742.406 where: short stacking energy: -306.516 Base-Backbone interact. energy: 3.353 local terms energy: -305.931921 where: bonds (distance) C4'-P energy: -70.181 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1000.053219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.053219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.164780 (E_RNA) where: Base-Base interactions energy: -717.951 where: short stacking energy: -304.081 Base-Backbone interact. energy: 4.657 local terms energy: -290.870087 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -83.339 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -895.093163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.093163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.420469 (E_RNA) where: Base-Base interactions energy: -621.893 where: short stacking energy: -255.547 Base-Backbone interact. energy: -1.506 local terms energy: -277.020794 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -864.838710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.838710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.460747 (E_RNA) where: Base-Base interactions energy: -610.874 where: short stacking energy: -238.859 Base-Backbone interact. energy: 2.370 local terms energy: -268.955923 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 12.622 (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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1310.314271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.314271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.707629 (E_RNA) where: Base-Base interactions energy: -906.548 where: short stacking energy: -379.535 Base-Backbone interact. energy: -0.981 local terms energy: -404.178031 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -118.045 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1282.995761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.995761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.727610 (E_RNA) where: Base-Base interactions energy: -908.210 where: short stacking energy: -385.821 Base-Backbone interact. energy: 0.097 local terms energy: -375.614571 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -60.036 tors. eta vs tors. theta energy: -104.913 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1201.504364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.504364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.860632 (E_RNA) where: Base-Base interactions energy: -841.447 where: short stacking energy: -362.119 Base-Backbone interact. energy: -0.359 local terms energy: -360.054934 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -104.189 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1217.547265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.547265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.081631 (E_RNA) where: Base-Base interactions energy: -850.433 where: short stacking energy: -374.319 Base-Backbone interact. energy: -0.152 local terms energy: -368.497189 where: bonds (distance) C4'-P energy: -65.093 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -81.487 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -107.068 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1174.437045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.437045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.431631 (E_RNA) where: Base-Base interactions energy: -827.864 where: short stacking energy: -345.352 Base-Backbone interact. energy: -0.739 local terms energy: -346.829096 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -106.747 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1142.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.410689 (E_RNA) where: Base-Base interactions energy: -801.739 where: short stacking energy: -339.535 Base-Backbone interact. energy: -1.322 local terms energy: -339.350494 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -100.290 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1065.898178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.898178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.051679 (E_RNA) where: Base-Base interactions energy: -747.668 where: short stacking energy: -303.992 Base-Backbone interact. energy: -2.759 local terms energy: -318.624375 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -84.576 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -965.332427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.332427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.191537 (E_RNA) where: Base-Base interactions energy: -667.534 where: short stacking energy: -274.172 Base-Backbone interact. energy: 1.857 local terms energy: -301.514733 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -991.608550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.608550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.244264 (E_RNA) where: Base-Base interactions energy: -704.325 where: short stacking energy: -283.372 Base-Backbone interact. energy: -1.339 local terms energy: -287.580276 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -73.302 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: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -884.783999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.783999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.307519 (E_RNA) where: Base-Base interactions energy: -620.230 where: short stacking energy: -256.311 Base-Backbone interact. energy: -0.779 local terms energy: -275.298684 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1311.387923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.387923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.787468 (E_RNA) where: Base-Base interactions energy: -920.332 where: short stacking energy: -394.505 Base-Backbone interact. energy: -2.378 local terms energy: -390.077990 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -110.616 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1301.119813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.119813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.396867 (E_RNA) where: Base-Base interactions energy: -925.445 where: short stacking energy: -394.156 Base-Backbone interact. energy: -0.970 local terms energy: -374.981911 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -112.121 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1234.788522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.788522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.144336 (E_RNA) where: Base-Base interactions energy: -861.214 where: short stacking energy: -352.819 Base-Backbone interact. energy: 2.032 local terms energy: -376.962171 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -104.948 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1208.075591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.075591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.708235 (E_RNA) where: Base-Base interactions energy: -864.922 where: short stacking energy: -364.977 Base-Backbone interact. energy: 1.159 local terms energy: -344.944527 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -110.795 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1143.539335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.539335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.234327 (E_RNA) where: Base-Base interactions energy: -794.496 where: short stacking energy: -362.586 Base-Backbone interact. energy: -0.896 local terms energy: -349.842164 where: bonds (distance) C4'-P energy: -73.230 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -104.150 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1152.863064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.863064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.736145 (E_RNA) where: Base-Base interactions energy: -796.891 where: short stacking energy: -345.226 Base-Backbone interact. energy: 0.974 local terms energy: -357.819178 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -100.817 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1032.034694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.034694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.295503 (E_RNA) where: Base-Base interactions energy: -738.213 where: short stacking energy: -305.054 Base-Backbone interact. energy: -0.934 local terms energy: -295.148054 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -89.250 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -953.504182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.504182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.128677 (E_RNA) where: Base-Base interactions energy: -678.613 where: short stacking energy: -283.800 Base-Backbone interact. energy: -1.665 local terms energy: -285.850116 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -78.779 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -985.969151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.969151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.779171 (E_RNA) where: Base-Base interactions energy: -695.364 where: short stacking energy: -283.906 Base-Backbone interact. energy: -0.668 local terms energy: -290.747363 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -882.978512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.978512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.185204 (E_RNA) where: Base-Base interactions energy: -611.695 where: short stacking energy: -237.989 Base-Backbone interact. energy: -1.500 local terms energy: -273.990162 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -67.508 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1314.739195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.739195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.558532 (E_RNA) where: Base-Base interactions energy: -937.100 where: short stacking energy: -391.926 Base-Backbone interact. energy: -0.217 local terms energy: -379.241087 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -83.505 flat angles P-C4'-P energy: -54.129 tors. eta vs tors. theta energy: -106.768 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1292.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.981198 (E_RNA) where: Base-Base interactions energy: -908.927 where: short stacking energy: -386.905 Base-Backbone interact. energy: -0.195 local terms energy: -383.858481 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -112.929 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1221.234516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.234516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.768375 (E_RNA) where: Base-Base interactions energy: -867.715 where: short stacking energy: -367.427 Base-Backbone interact. energy: -0.068 local terms energy: -353.985447 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -58.790 tors. eta vs tors. theta energy: -101.179 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1183.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.768336 (E_RNA) where: Base-Base interactions energy: -817.148 where: short stacking energy: -350.344 Base-Backbone interact. energy: 0.017 local terms energy: -367.637702 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -79.509 flat angles P-C4'-P energy: -59.798 tors. eta vs tors. theta energy: -98.790 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1185.821828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.821828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.512352 (E_RNA) where: Base-Base interactions energy: -834.412 where: short stacking energy: -337.018 Base-Backbone interact. energy: -0.487 local terms energy: -351.613548 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -107.239 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1162.186480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.186480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.028298 (E_RNA) where: Base-Base interactions energy: -819.867 where: short stacking energy: -344.007 Base-Backbone interact. energy: -0.471 local terms energy: -342.690239 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -104.448 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1053.059280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.059280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.971050 (E_RNA) where: Base-Base interactions energy: -737.552 where: short stacking energy: -311.057 Base-Backbone interact. energy: -1.997 local terms energy: -316.421755 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -88.958 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -999.995575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.995575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.309777 (E_RNA) where: Base-Base interactions energy: -714.730 where: short stacking energy: -294.861 Base-Backbone interact. energy: 4.234 local terms energy: -290.814147 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -935.554398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.554398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.216569 (E_RNA) where: Base-Base interactions energy: -644.062 where: short stacking energy: -273.540 Base-Backbone interact. energy: -0.726 local terms energy: -295.428607 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -72.572 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -846.311184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.311184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.714000 (E_RNA) where: Base-Base interactions energy: -610.609 where: short stacking energy: -252.364 Base-Backbone interact. energy: -2.027 local terms energy: -240.078015 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 6.403 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1304.650537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.650537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.112376 (E_RNA) where: Base-Base interactions energy: -908.581 where: short stacking energy: -400.297 Base-Backbone interact. energy: -0.482 local terms energy: -397.049596 where: bonds (distance) C4'-P energy: -73.558 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -86.545 flat angles P-C4'-P energy: -59.925 tors. eta vs tors. theta energy: -112.648 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1310.348199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.348199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.349171 (E_RNA) where: Base-Base interactions energy: -931.485 where: short stacking energy: -367.183 Base-Backbone interact. energy: -0.500 local terms energy: -379.364482 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -81.100 flat angles P-C4'-P energy: -50.333 tors. eta vs tors. theta energy: -114.441 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1226.888923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.888923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.762656 (E_RNA) where: Base-Base interactions energy: -857.538 where: short stacking energy: -370.944 Base-Backbone interact. energy: 0.398 local terms energy: -370.622442 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -106.464 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1206.158973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.021405 (E_RNA) where: Base-Base interactions energy: -841.405 where: short stacking energy: -359.239 Base-Backbone interact. energy: -0.187 local terms energy: -366.428980 where: bonds (distance) C4'-P energy: -63.260 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -99.842 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: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1187.297924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.297924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.624937 (E_RNA) where: Base-Base interactions energy: -834.260 where: short stacking energy: -352.040 Base-Backbone interact. energy: -0.963 local terms energy: -353.401837 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -56.536 tors. eta vs tors. theta energy: -102.254 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1149.262371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.262371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.222948 (E_RNA) where: Base-Base interactions energy: -814.070 where: short stacking energy: -356.569 Base-Backbone interact. energy: -1.535 local terms energy: -334.617964 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -103.943 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1064.060719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.493670 (E_RNA) where: Base-Base interactions energy: -733.804 where: short stacking energy: -313.764 Base-Backbone interact. energy: -0.331 local terms energy: -333.358484 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1014.837000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.837000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.702791 (E_RNA) where: Base-Base interactions energy: -703.638 where: short stacking energy: -294.414 Base-Backbone interact. energy: -1.140 local terms energy: -311.924866 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -64.576 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -961.456342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.456342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.530946 (E_RNA) where: Base-Base interactions energy: -682.597 where: short stacking energy: -291.053 Base-Backbone interact. energy: -1.354 local terms energy: -289.579743 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: 12.075 (S_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: -833.139954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.139954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.766473 (E_RNA) where: Base-Base interactions energy: -591.377 where: short stacking energy: -246.283 Base-Backbone interact. energy: 2.107 local terms energy: -251.497073 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 7.627 (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: 221 Temperature: 0.900000 Total energy: -1301.607893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.607893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.065843 (E_RNA) where: Base-Base interactions energy: -928.093 where: short stacking energy: -378.558 Base-Backbone interact. energy: 3.199 local terms energy: -377.171568 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1292.501677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.501677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.173224 (E_RNA) where: Base-Base interactions energy: -926.309 where: short stacking energy: -389.229 Base-Backbone interact. energy: 0.628 local terms energy: -367.492845 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1254.883004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.883004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.350123 (E_RNA) where: Base-Base interactions energy: -885.531 where: short stacking energy: -377.264 Base-Backbone interact. energy: -1.160 local terms energy: -368.659273 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1215.321316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.321316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.512976 (E_RNA) where: Base-Base interactions energy: -854.582 where: short stacking energy: -357.759 Base-Backbone interact. energy: -0.622 local terms energy: -361.309916 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -65.737 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1196.407824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.407824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.971279 (E_RNA) where: Base-Base interactions energy: -841.880 where: short stacking energy: -344.164 Base-Backbone interact. energy: -0.864 local terms energy: -354.226517 where: bonds (distance) C4'-P energy: -63.088 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -108.079 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1147.253356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.253356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.911340 (E_RNA) where: Base-Base interactions energy: -798.058 where: short stacking energy: -342.827 Base-Backbone interact. energy: -0.639 local terms energy: -350.214061 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -68.849 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -110.268 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1058.145380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.145380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.691312 (E_RNA) where: Base-Base interactions energy: -739.849 where: short stacking energy: -303.542 Base-Backbone interact. energy: -0.844 local terms energy: -318.998747 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 1.546 (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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1017.452371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.452371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.433731 (E_RNA) where: Base-Base interactions energy: -707.336 where: short stacking energy: -300.835 Base-Backbone interact. energy: 0.437 local terms energy: -311.534548 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -83.334 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -941.085284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.085284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.912772 (E_RNA) where: Base-Base interactions energy: -649.568 where: short stacking energy: -261.121 Base-Backbone interact. energy: -1.812 local terms energy: -297.532140 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -78.235 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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -851.655915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.655915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.070816 (E_RNA) where: Base-Base interactions energy: -588.253 where: short stacking energy: -254.436 Base-Backbone interact. energy: -0.856 local terms energy: -270.961870 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. 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: -1307.848845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.848845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.417664 (E_RNA) where: Base-Base interactions energy: -924.334 where: short stacking energy: -388.632 Base-Backbone interact. energy: -1.137 local terms energy: -383.946844 where: bonds (distance) C4'-P energy: -65.011 bonds (distance) P-C4' energy: -75.856 flat angles C4'-P-C4' energy: -80.525 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -115.265 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1290.512913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.512913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.347160 (E_RNA) where: Base-Base interactions energy: -917.518 where: short stacking energy: -374.639 Base-Backbone interact. energy: -1.304 local terms energy: -372.524589 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -77.193 flat angles P-C4'-P energy: -55.597 tors. eta vs tors. theta energy: -113.847 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1235.358354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.358354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.319081 (E_RNA) where: Base-Base interactions energy: -861.222 where: short stacking energy: -364.645 Base-Backbone interact. energy: -1.816 local terms energy: -373.280497 where: bonds (distance) C4'-P energy: -66.254 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -78.597 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -111.402 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1189.754582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.754582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.356407 (E_RNA) where: Base-Base interactions energy: -846.503 where: short stacking energy: -354.635 Base-Backbone interact. energy: -0.213 local terms energy: -344.640392 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -79.984 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -97.385 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1176.846895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.846895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.062679 (E_RNA) where: Base-Base interactions energy: -823.370 where: short stacking energy: -365.408 Base-Backbone interact. energy: -1.029 local terms energy: -353.663663 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -110.658 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1121.957074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.957074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.859463 (E_RNA) where: Base-Base interactions energy: -774.832 where: short stacking energy: -330.510 Base-Backbone interact. energy: 0.901 local terms energy: -348.928241 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -103.227 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1023.564763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.564763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.821638 (E_RNA) where: Base-Base interactions energy: -708.981 where: short stacking energy: -295.483 Base-Backbone interact. energy: -2.812 local terms energy: -313.029082 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -76.951 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1007.342528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.342528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.884428 (E_RNA) where: Base-Base interactions energy: -712.746 where: short stacking energy: -297.305 Base-Backbone interact. energy: -0.569 local terms energy: -295.569736 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -940.448443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.448443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.730037 (E_RNA) where: Base-Base interactions energy: -644.048 where: short stacking energy: -267.453 Base-Backbone interact. energy: -1.862 local terms energy: -302.819924 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -74.964 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -853.543228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.543228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.135069 (E_RNA) where: Base-Base interactions energy: -596.382 where: short stacking energy: -250.244 Base-Backbone interact. energy: -1.143 local terms energy: -270.609988 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 14.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1320.933893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.933893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.248103 (E_RNA) where: Base-Base interactions energy: -927.979 where: short stacking energy: -387.308 Base-Backbone interact. energy: -0.857 local terms energy: -392.412756 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -72.698 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -116.571 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1290.844672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.844672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.450915 (E_RNA) where: Base-Base interactions energy: -906.209 where: short stacking energy: -378.176 Base-Backbone interact. energy: 0.097 local terms energy: -386.339048 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -116.045 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1233.911672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.911672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.672915 (E_RNA) where: Base-Base interactions energy: -878.704 where: short stacking energy: -383.603 Base-Backbone interact. energy: -1.622 local terms energy: -354.347199 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -72.149 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -109.748 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1175.059511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.059511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.769425 (E_RNA) where: Base-Base interactions energy: -823.003 where: short stacking energy: -336.320 Base-Backbone interact. energy: 1.593 local terms energy: -355.359022 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -106.026 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1164.111729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.111729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.453895 (E_RNA) where: Base-Base interactions energy: -810.359 where: short stacking energy: -336.390 Base-Backbone interact. energy: -2.853 local terms energy: -351.241616 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -75.282 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -104.582 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1121.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.600186 (E_RNA) where: Base-Base interactions energy: -780.233 where: short stacking energy: -325.078 Base-Backbone interact. energy: -1.258 local terms energy: -341.109449 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -100.214 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1025.561776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.561776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.940383 (E_RNA) where: Base-Base interactions energy: -700.611 where: short stacking energy: -296.307 Base-Backbone interact. energy: -3.480 local terms energy: -323.850034 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -75.025 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -81.339 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1037.188197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.188197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.496335 (E_RNA) where: Base-Base interactions energy: -724.384 where: short stacking energy: -299.127 Base-Backbone interact. energy: 0.922 local terms energy: -315.034518 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -83.606 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -921.338141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.338141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.094951 (E_RNA) where: Base-Base interactions energy: -653.561 where: short stacking energy: -268.574 Base-Backbone interact. energy: 3.694 local terms energy: -278.227338 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 6.757 (S_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: -863.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.575301 (E_RNA) where: Base-Base interactions energy: -614.808 where: short stacking energy: -245.532 Base-Backbone interact. energy: -2.404 local terms energy: -256.363002 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1314.945560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.945560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.045947 (E_RNA) where: Base-Base interactions energy: -929.390 where: short stacking energy: -384.171 Base-Backbone interact. energy: -1.896 local terms energy: -384.759326 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -113.695 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1313.329597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.329597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.686952 (E_RNA) where: Base-Base interactions energy: -914.538 where: short stacking energy: -374.018 Base-Backbone interact. energy: 0.344 local terms energy: -400.493043 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -64.203 tors. eta vs tors. theta energy: -114.376 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1226.525438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.525438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.530369 (E_RNA) where: Base-Base interactions energy: -867.561 where: short stacking energy: -359.420 Base-Backbone interact. energy: -0.812 local terms energy: -359.156893 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -111.187 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1225.389593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.389593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.879212 (E_RNA) where: Base-Base interactions energy: -852.501 where: short stacking energy: -354.076 Base-Backbone interact. energy: -1.957 local terms energy: -372.421211 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -72.185 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -113.060 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1196.434044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.434044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.926175 (E_RNA) where: Base-Base interactions energy: -853.286 where: short stacking energy: -353.641 Base-Backbone interact. energy: -0.705 local terms energy: -343.935269 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -99.122 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1152.482871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.482871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.047003 (E_RNA) where: Base-Base interactions energy: -797.700 where: short stacking energy: -354.490 Base-Backbone interact. energy: -0.546 local terms energy: -354.800949 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -108.145 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1087.859214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.859214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.757221 (E_RNA) where: Base-Base interactions energy: -771.968 where: short stacking energy: -326.929 Base-Backbone interact. energy: -1.047 local terms energy: -316.741678 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -91.220 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1023.462012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.462012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.986909 (E_RNA) where: Base-Base interactions energy: -701.865 where: short stacking energy: -288.855 Base-Backbone interact. energy: -0.578 local terms energy: -323.543503 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -86.295 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -936.521757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.521757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.509513 (E_RNA) where: Base-Base interactions energy: -650.185 where: short stacking energy: -261.854 Base-Backbone interact. energy: -0.729 local terms energy: -294.596000 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -847.614235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.614235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.092746 (E_RNA) where: Base-Base interactions energy: -601.429 where: short stacking energy: -243.348 Base-Backbone interact. energy: -0.338 local terms energy: -252.325208 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -61.582 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1328.264279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.264279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.843812 (E_RNA) where: Base-Base interactions energy: -933.020 where: short stacking energy: -380.308 Base-Backbone interact. energy: -0.777 local terms energy: -395.045884 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -116.399 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1311.179659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.179659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.021763 (E_RNA) where: Base-Base interactions energy: -929.810 where: short stacking energy: -395.487 Base-Backbone interact. energy: -0.505 local terms energy: -381.705836 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -83.638 flat angles P-C4'-P energy: -61.714 tors. eta vs tors. theta energy: -117.870 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1223.506378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.506378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.254332 (E_RNA) where: Base-Base interactions energy: -855.260 where: short stacking energy: -356.690 Base-Backbone interact. energy: -0.686 local terms energy: -369.307638 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -57.472 tors. eta vs tors. theta energy: -105.380 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1195.731592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.731592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.837148 (E_RNA) where: Base-Base interactions energy: -841.486 where: short stacking energy: -373.564 Base-Backbone interact. energy: 0.139 local terms energy: -355.489949 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -103.615 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1174.209345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.209345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.094322 (E_RNA) where: Base-Base interactions energy: -848.608 where: short stacking energy: -349.214 Base-Backbone interact. energy: 1.069 local terms energy: -327.555482 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -106.262 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1075.697117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.697117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.544086 (E_RNA) where: Base-Base interactions energy: -751.775 where: short stacking energy: -318.149 Base-Backbone interact. energy: 5.076 local terms energy: -329.844591 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -98.558 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1095.700433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.700433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.489759 (E_RNA) where: Base-Base interactions energy: -762.411 where: short stacking energy: -308.870 Base-Backbone interact. energy: -0.493 local terms energy: -333.585564 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -99.969 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -995.504802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.504802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.602279 (E_RNA) where: Base-Base interactions energy: -695.731 where: short stacking energy: -282.186 Base-Backbone interact. energy: -1.524 local terms energy: -301.347274 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -86.919 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -920.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.952970 (E_RNA) where: Base-Base interactions energy: -649.847 where: short stacking energy: -271.545 Base-Backbone interact. energy: 0.027 local terms energy: -276.133037 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 5.819 (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: 225 Temperature: 1.350000 Total energy: -882.311787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.311787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.395543 (E_RNA) where: Base-Base interactions energy: -605.190 where: short stacking energy: -254.463 Base-Backbone interact. energy: 0.209 local terms energy: -289.413911 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1335.462170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.462170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.386094 (E_RNA) where: Base-Base interactions energy: -920.748 where: short stacking energy: -378.560 Base-Backbone interact. energy: -0.216 local terms energy: -416.422372 where: bonds (distance) C4'-P energy: -76.329 bonds (distance) P-C4' energy: -78.854 flat angles C4'-P-C4' energy: -89.375 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -115.094 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1310.752282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.752282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.984853 (E_RNA) where: Base-Base interactions energy: -921.051 where: short stacking energy: -371.070 Base-Backbone interact. energy: 0.624 local terms energy: -390.557426 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -113.458 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1264.470088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.470088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.987097 (E_RNA) where: Base-Base interactions energy: -892.163 where: short stacking energy: -363.254 Base-Backbone interact. energy: -1.692 local terms energy: -373.132333 where: bonds (distance) C4'-P energy: -63.894 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -107.415 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1198.997118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.997118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.071907 (E_RNA) where: Base-Base interactions energy: -835.901 where: short stacking energy: -373.668 Base-Backbone interact. energy: -1.103 local terms energy: -363.067804 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -69.711 flat angles C4'-P-C4' energy: -70.825 flat angles P-C4'-P energy: -54.822 tors. eta vs tors. theta energy: -108.277 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1167.199684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.199684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.516013 (E_RNA) where: Base-Base interactions energy: -843.792 where: short stacking energy: -342.500 Base-Backbone interact. energy: -0.275 local terms energy: -324.449002 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -73.601 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -101.112 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1083.060033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.060033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.516256 (E_RNA) where: Base-Base interactions energy: -753.224 where: short stacking energy: -320.721 Base-Backbone interact. energy: 2.317 local terms energy: -334.609350 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -87.364 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1119.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.834609 (E_RNA) where: Base-Base interactions energy: -788.580 where: short stacking energy: -346.859 Base-Backbone interact. energy: -1.884 local terms energy: -329.370332 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -99.878 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1005.948644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.948644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.774072 (E_RNA) where: Base-Base interactions energy: -699.315 where: short stacking energy: -297.036 Base-Backbone interact. energy: 0.576 local terms energy: -311.035392 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: 3.825 (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: 226 Temperature: 1.300000 Total energy: -954.759595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.759595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.285580 (E_RNA) where: Base-Base interactions energy: -671.184 where: short stacking energy: -272.637 Base-Backbone interact. energy: 0.809 local terms energy: -291.910386 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -75.015 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -874.419842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.456243 (E_RNA) where: Base-Base interactions energy: -602.628 where: short stacking energy: -247.319 Base-Backbone interact. energy: -1.021 local terms energy: -277.806978 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -52.930 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1356.891400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.891400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.408850 (E_RNA) where: Base-Base interactions energy: -958.138 where: short stacking energy: -404.890 Base-Backbone interact. energy: -1.529 local terms energy: -397.741609 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -79.062 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -119.270 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1317.146454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.146454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.752237 (E_RNA) where: Base-Base interactions energy: -935.957 where: short stacking energy: -392.231 Base-Backbone interact. energy: 0.817 local terms energy: -382.612125 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -81.720 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -116.858 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1257.114629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.114629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.966809 (E_RNA) where: Base-Base interactions energy: -873.619 where: short stacking energy: -356.530 Base-Backbone interact. energy: -0.862 local terms energy: -383.486391 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -79.007 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -106.466 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1192.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.530517 (E_RNA) where: Base-Base interactions energy: -824.926 where: short stacking energy: -346.468 Base-Backbone interact. energy: 0.183 local terms energy: -368.788071 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -83.884 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -105.983 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1191.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.885468 (E_RNA) where: Base-Base interactions energy: -828.908 where: short stacking energy: -347.922 Base-Backbone interact. energy: -0.622 local terms energy: -363.355555 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -97.453 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1125.351642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.351642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.901946 (E_RNA) where: Base-Base interactions energy: -773.564 where: short stacking energy: -335.215 Base-Backbone interact. energy: 0.144 local terms energy: -352.482156 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1055.382814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.382814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.528806 (E_RNA) where: Base-Base interactions energy: -732.985 where: short stacking energy: -310.686 Base-Backbone interact. energy: 0.555 local terms energy: -324.098105 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1026.495827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.495827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.039854 (E_RNA) where: Base-Base interactions energy: -707.192 where: short stacking energy: -287.282 Base-Backbone interact. energy: -0.953 local terms energy: -322.894287 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -932.053733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.053733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.867034 (E_RNA) where: Base-Base interactions energy: -660.186 where: short stacking energy: -251.468 Base-Backbone interact. energy: 1.264 local terms energy: -276.945741 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: 3.813 (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: 227 Temperature: 1.350000 Total energy: -873.583347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.583347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.457448 (E_RNA) where: Base-Base interactions energy: -625.920 where: short stacking energy: -260.999 Base-Backbone interact. energy: 1.823 local terms energy: -264.359872 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 14.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1330.554446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.554446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.421762 (E_RNA) where: Base-Base interactions energy: -935.452 where: short stacking energy: -381.075 Base-Backbone interact. energy: -3.471 local terms energy: -392.498309 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -80.586 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -116.896 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1301.414460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.414460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.317853 (E_RNA) where: Base-Base interactions energy: -922.432 where: short stacking energy: -383.350 Base-Backbone interact. energy: -1.234 local terms energy: -378.652713 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -115.760 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1257.932898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.932898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.237208 (E_RNA) where: Base-Base interactions energy: -886.761 where: short stacking energy: -364.892 Base-Backbone interact. energy: 0.816 local terms energy: -373.292760 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -115.248 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1210.837766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.837766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.664247 (E_RNA) where: Base-Base interactions energy: -862.796 where: short stacking energy: -371.312 Base-Backbone interact. energy: -1.776 local terms energy: -347.092754 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -102.075 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1199.264888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.264888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.104417 (E_RNA) where: Base-Base interactions energy: -835.943 where: short stacking energy: -354.111 Base-Backbone interact. energy: -2.030 local terms energy: -362.131360 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -110.189 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1107.471345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.471345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.858859 (E_RNA) where: Base-Base interactions energy: -775.463 where: short stacking energy: -318.304 Base-Backbone interact. energy: -0.968 local terms energy: -331.428331 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -87.002 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1016.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.134204 (E_RNA) where: Base-Base interactions energy: -697.856 where: short stacking energy: -302.369 Base-Backbone interact. energy: 2.066 local terms energy: -323.344375 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -67.225 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1031.680654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.680654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.497664 (E_RNA) where: Base-Base interactions energy: -714.025 where: short stacking energy: -288.622 Base-Backbone interact. energy: -1.096 local terms energy: -319.376759 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -83.713 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -912.426089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.426089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.734934 (E_RNA) where: Base-Base interactions energy: -649.136 where: short stacking energy: -271.277 Base-Backbone interact. energy: -1.017 local terms energy: -270.582015 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -81.775 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -918.682611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.682611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.474551 (E_RNA) where: Base-Base interactions energy: -629.952 where: short stacking energy: -252.013 Base-Backbone interact. energy: -0.684 local terms energy: -291.838041 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -68.672 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1331.159854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.159854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.316252 (E_RNA) where: Base-Base interactions energy: -928.456 where: short stacking energy: -376.033 Base-Backbone interact. energy: 0.461 local terms energy: -404.321039 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -73.302 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -116.461 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1299.010468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.010468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.586353 (E_RNA) where: Base-Base interactions energy: -932.576 where: short stacking energy: -381.640 Base-Backbone interact. energy: -0.701 local terms energy: -366.309375 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -82.065 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -119.022 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1296.277735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.277735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.233236 (E_RNA) where: Base-Base interactions energy: -914.765 where: short stacking energy: -389.632 Base-Backbone interact. energy: -0.345 local terms energy: -383.123630 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -82.574 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -119.206 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1212.781084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.781084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.146651 (E_RNA) where: Base-Base interactions energy: -870.692 where: short stacking energy: -395.467 Base-Backbone interact. energy: 5.339 local terms energy: -347.793844 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -105.567 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1165.227745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.227745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.303562 (E_RNA) where: Base-Base interactions energy: -803.014 where: short stacking energy: -337.084 Base-Backbone interact. energy: 1.022 local terms energy: -364.312462 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -104.828 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1097.026717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.026717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.344475 (E_RNA) where: Base-Base interactions energy: -761.674 where: short stacking energy: -324.196 Base-Backbone interact. energy: 1.420 local terms energy: -337.090099 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -57.343 tors. eta vs tors. theta energy: -88.118 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1037.105155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.105155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.246051 (E_RNA) where: Base-Base interactions energy: -741.307 where: short stacking energy: -312.648 Base-Backbone interact. energy: 0.526 local terms energy: -297.464744 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1037.829130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.829130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.692546 (E_RNA) where: Base-Base interactions energy: -736.661 where: short stacking energy: -295.350 Base-Backbone interact. energy: -1.899 local terms energy: -301.131696 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -931.833178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.833178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.210174 (E_RNA) where: Base-Base interactions energy: -637.908 where: short stacking energy: -267.974 Base-Backbone interact. energy: 1.047 local terms energy: -298.349487 where: bonds (distance) C4'-P energy: -65.985 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -79.266 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -899.843481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.843481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.919024 (E_RNA) where: Base-Base interactions energy: -610.279 where: short stacking energy: -258.639 Base-Backbone interact. energy: -0.251 local terms energy: -294.388766 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: 5.076 (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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1326.134943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.134943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.595573 (E_RNA) where: Base-Base interactions energy: -927.346 where: short stacking energy: -395.113 Base-Backbone interact. energy: 2.282 local terms energy: -402.531194 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -81.097 flat angles P-C4'-P energy: -55.773 tors. eta vs tors. theta energy: -117.406 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1285.704954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.704954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.076857 (E_RNA) where: Base-Base interactions energy: -899.710 where: short stacking energy: -375.888 Base-Backbone interact. energy: -0.515 local terms energy: -386.852042 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -61.865 tors. eta vs tors. theta energy: -109.230 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1278.081483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.081483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.077289 (E_RNA) where: Base-Base interactions energy: -899.702 where: short stacking energy: -377.034 Base-Backbone interact. energy: -1.524 local terms energy: -377.851372 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -116.106 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1205.610537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.610537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.124149 (E_RNA) where: Base-Base interactions energy: -857.720 where: short stacking energy: -359.403 Base-Backbone interact. energy: 0.086 local terms energy: -348.490663 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -108.073 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1190.087923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.087923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.140449 (E_RNA) where: Base-Base interactions energy: -839.134 where: short stacking energy: -373.400 Base-Backbone interact. energy: 0.474 local terms energy: -352.480551 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -76.027 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -108.132 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: 230 Temperature: 1.150000 Total energy: -1108.534895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.534895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.331360 (E_RNA) where: Base-Base interactions energy: -767.493 where: short stacking energy: -347.179 Base-Backbone interact. energy: 0.715 local terms energy: -342.553783 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -99.380 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1047.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.735109 (E_RNA) where: Base-Base interactions energy: -732.788 where: short stacking energy: -306.545 Base-Backbone interact. energy: 0.988 local terms energy: -318.934995 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -88.799 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: 230 Temperature: 1.250000 Total energy: -1044.750934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.750934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.225920 (E_RNA) where: Base-Base interactions energy: -730.912 where: short stacking energy: -302.928 Base-Backbone interact. energy: 0.610 local terms energy: -318.923047 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -89.298 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -935.162993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.162993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.430612 (E_RNA) where: Base-Base interactions energy: -650.531 where: short stacking energy: -253.627 Base-Backbone interact. energy: 2.859 local terms energy: -290.757771 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -909.743382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.743382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.155091 (E_RNA) where: Base-Base interactions energy: -607.907 where: short stacking energy: -250.100 Base-Backbone interact. energy: -0.685 local terms energy: -307.563217 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1327.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.606617 (E_RNA) where: Base-Base interactions energy: -933.415 where: short stacking energy: -379.942 Base-Backbone interact. energy: -1.274 local terms energy: -394.917252 where: bonds (distance) C4'-P energy: -73.246 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -81.595 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -117.086 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1286.785936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.785936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.606109 (E_RNA) where: Base-Base interactions energy: -888.150 where: short stacking energy: -371.140 Base-Backbone interact. energy: -0.728 local terms energy: -398.728153 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -110.822 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1298.158131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.158131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.525033 (E_RNA) where: Base-Base interactions energy: -916.255 where: short stacking energy: -381.170 Base-Backbone interact. energy: 1.799 local terms energy: -384.068630 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -120.306 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1188.335722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.335722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.999041 (E_RNA) where: Base-Base interactions energy: -845.836 where: short stacking energy: -351.344 Base-Backbone interact. energy: -2.538 local terms energy: -340.625463 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -103.304 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1166.731489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.731489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.795005 (E_RNA) where: Base-Base interactions energy: -806.005 where: short stacking energy: -353.339 Base-Backbone interact. energy: -0.456 local terms energy: -361.334024 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1116.308280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.308280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.298917 (E_RNA) where: Base-Base interactions energy: -775.075 where: short stacking energy: -339.196 Base-Backbone interact. energy: -1.877 local terms energy: -340.347606 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -103.699 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1027.444867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.444867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.095888 (E_RNA) where: Base-Base interactions energy: -728.362 where: short stacking energy: -288.440 Base-Backbone interact. energy: 3.765 local terms energy: -303.498547 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1015.312024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.312024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.235524 (E_RNA) where: Base-Base interactions energy: -703.648 where: short stacking energy: -291.329 Base-Backbone interact. energy: -2.051 local terms energy: -310.536741 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -85.745 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -907.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.729503 (E_RNA) where: Base-Base interactions energy: -647.214 where: short stacking energy: -268.680 Base-Backbone interact. energy: -0.687 local terms energy: -268.828811 where: bonds (distance) C4'-P energy: -60.305 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 9.502 (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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -887.513101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.513101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.391276 (E_RNA) where: Base-Base interactions energy: -614.738 where: short stacking energy: -246.819 Base-Backbone interact. energy: -0.304 local terms energy: -280.349532 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1341.604915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.604915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.477668 (E_RNA) where: Base-Base interactions energy: -949.740 where: short stacking energy: -389.076 Base-Backbone interact. energy: -1.525 local terms energy: -392.212130 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -75.469 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -111.755 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1286.808606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.808606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.548681 (E_RNA) where: Base-Base interactions energy: -911.468 where: short stacking energy: -386.096 Base-Backbone interact. energy: -0.930 local terms energy: -375.150025 where: bonds (distance) C4'-P energy: -73.858 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -114.760 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1276.578311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.578311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.405792 (E_RNA) where: Base-Base interactions energy: -896.875 where: short stacking energy: -370.043 Base-Backbone interact. energy: -1.326 local terms energy: -379.204728 where: bonds (distance) C4'-P energy: -73.803 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -110.914 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1216.619151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.619151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.821810 (E_RNA) where: Base-Base interactions energy: -827.446 where: short stacking energy: -356.194 Base-Backbone interact. energy: -2.230 local terms energy: -389.145660 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -81.886 flat angles P-C4'-P energy: -62.500 tors. eta vs tors. theta energy: -108.127 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1186.793848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.793848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.838776 (E_RNA) where: Base-Base interactions energy: -828.954 where: short stacking energy: -364.555 Base-Backbone interact. energy: -2.212 local terms energy: -356.672184 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -52.505 tors. eta vs tors. theta energy: -111.164 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1107.576786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.576786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.171120 (E_RNA) where: Base-Base interactions energy: -773.861 where: short stacking energy: -323.830 Base-Backbone interact. energy: -1.008 local terms energy: -333.301759 where: bonds (distance) C4'-P energy: -61.908 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -98.141 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1057.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.338213 (E_RNA) where: Base-Base interactions energy: -768.412 where: short stacking energy: -319.773 Base-Backbone interact. energy: -1.955 local terms energy: -288.970827 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -81.811 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -990.523431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.523431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.152415 (E_RNA) where: Base-Base interactions energy: -701.580 where: short stacking energy: -284.452 Base-Backbone interact. energy: 6.904 local terms energy: -299.477201 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -72.119 Dist. restrs. and SS energy: 3.629 (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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -920.645120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.644516 (E_RNA) where: Base-Base interactions energy: -634.559 where: short stacking energy: -269.080 Base-Backbone interact. energy: -0.690 local terms energy: -291.394930 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -73.529 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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -896.642787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.642787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.836601 (E_RNA) where: Base-Base interactions energy: -641.428 where: short stacking energy: -254.811 Base-Backbone interact. energy: 1.097 local terms energy: -261.505768 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: 5.194 (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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1335.614689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.614689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.310230 (E_RNA) where: Base-Base interactions energy: -955.459 where: short stacking energy: -395.036 Base-Backbone interact. energy: -0.230 local terms energy: -381.620558 where: bonds (distance) C4'-P energy: -76.971 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -78.190 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -110.284 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1299.332513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.332513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.051897 (E_RNA) where: Base-Base interactions energy: -912.495 where: short stacking energy: -387.898 Base-Backbone interact. energy: -0.166 local terms energy: -387.390732 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -73.724 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -59.317 tors. eta vs tors. theta energy: -117.121 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1249.282794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.282794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.863713 (E_RNA) where: Base-Base interactions energy: -876.987 where: short stacking energy: -368.949 Base-Backbone interact. energy: -1.437 local terms energy: -372.439339 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -83.371 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -108.932 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1202.837091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.837091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.838816 (E_RNA) where: Base-Base interactions energy: -841.778 where: short stacking energy: -358.941 Base-Backbone interact. energy: -0.127 local terms energy: -361.933497 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -82.913 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -103.331 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1169.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.892634 (E_RNA) where: Base-Base interactions energy: -823.905 where: short stacking energy: -333.546 Base-Backbone interact. energy: -1.531 local terms energy: -344.457284 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -98.840 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1126.165325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.165325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.563286 (E_RNA) where: Base-Base interactions energy: -802.718 where: short stacking energy: -351.848 Base-Backbone interact. energy: -0.104 local terms energy: -324.741307 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -96.371 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: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1060.906031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.906031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.087260 (E_RNA) where: Base-Base interactions energy: -730.503 where: short stacking energy: -297.476 Base-Backbone interact. energy: -3.121 local terms energy: -328.463423 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -86.821 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -993.775158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.775158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.197717 (E_RNA) where: Base-Base interactions energy: -696.492 where: short stacking energy: -289.279 Base-Backbone interact. energy: -1.345 local terms energy: -297.360798 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -73.257 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -934.095836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.095836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.150080 (E_RNA) where: Base-Base interactions energy: -656.117 where: short stacking energy: -267.065 Base-Backbone interact. energy: 0.763 local terms energy: -283.795960 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -905.208848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.208848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.617999 (E_RNA) where: Base-Base interactions energy: -636.562 where: short stacking energy: -270.292 Base-Backbone interact. energy: 1.109 local terms energy: -273.164605 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1314.085516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.085516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.695901 (E_RNA) where: Base-Base interactions energy: -935.751 where: short stacking energy: -394.730 Base-Backbone interact. energy: -1.130 local terms energy: -377.815058 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -115.319 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1310.831569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.831569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.096669 (E_RNA) where: Base-Base interactions energy: -925.307 where: short stacking energy: -386.422 Base-Backbone interact. energy: -3.779 local terms energy: -382.011135 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -71.639 flat angles P-C4'-P energy: -60.805 tors. eta vs tors. theta energy: -113.585 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1253.742532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.742532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.404459 (E_RNA) where: Base-Base interactions energy: -906.379 where: short stacking energy: -375.901 Base-Backbone interact. energy: -2.840 local terms energy: -345.186005 where: bonds (distance) C4'-P energy: -66.360 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -104.615 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1221.424709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.424709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.536849 (E_RNA) where: Base-Base interactions energy: -861.152 where: short stacking energy: -372.228 Base-Backbone interact. energy: -3.507 local terms energy: -356.877893 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -110.302 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1175.345938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.345938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.617173 (E_RNA) where: Base-Base interactions energy: -816.614 where: short stacking energy: -360.703 Base-Backbone interact. energy: 1.880 local terms energy: -361.882973 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -79.914 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -109.528 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1119.540289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.540289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.075993 (E_RNA) where: Base-Base interactions energy: -791.602 where: short stacking energy: -340.514 Base-Backbone interact. energy: -0.783 local terms energy: -327.690616 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -96.174 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1061.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.402157 (E_RNA) where: Base-Base interactions energy: -753.749 where: short stacking energy: -311.686 Base-Backbone interact. energy: 0.429 local terms energy: -309.082028 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1017.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.828901 (E_RNA) where: Base-Base interactions energy: -707.747 where: short stacking energy: -284.165 Base-Backbone interact. energy: -1.737 local terms energy: -309.345365 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -905.258743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.258743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.338094 (E_RNA) where: Base-Base interactions energy: -628.541 where: short stacking energy: -248.966 Base-Backbone interact. energy: 0.081 local terms energy: -281.877722 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -946.567465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.567465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.421746 (E_RNA) where: Base-Base interactions energy: -674.448 where: short stacking energy: -277.476 Base-Backbone interact. energy: 3.471 local terms energy: -278.444732 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1353.984635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.984635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.950237 (E_RNA) where: Base-Base interactions energy: -947.490 where: short stacking energy: -399.468 Base-Backbone interact. energy: -1.317 local terms energy: -406.143267 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -83.065 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -118.767 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1294.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.707199 (E_RNA) where: Base-Base interactions energy: -914.579 where: short stacking energy: -381.133 Base-Backbone interact. energy: -0.552 local terms energy: -379.576295 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -87.801 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -113.868 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1288.533096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.533096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.994001 (E_RNA) where: Base-Base interactions energy: -910.356 where: short stacking energy: -368.356 Base-Backbone interact. energy: -1.278 local terms energy: -377.360458 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -115.178 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1220.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.099900 (E_RNA) where: Base-Base interactions energy: -844.791 where: short stacking energy: -348.512 Base-Backbone interact. energy: -0.674 local terms energy: -375.634853 where: bonds (distance) C4'-P energy: -71.079 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -104.836 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1165.903364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.903364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.878838 (E_RNA) where: Base-Base interactions energy: -829.987 where: short stacking energy: -349.223 Base-Backbone interact. energy: 1.683 local terms energy: -338.575489 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -104.414 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1118.992324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.992324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.337047 (E_RNA) where: Base-Base interactions energy: -782.687 where: short stacking energy: -342.535 Base-Backbone interact. energy: -1.499 local terms energy: -336.151764 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -55.248 tors. eta vs tors. theta energy: -95.891 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1040.181905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.181905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.320651 (E_RNA) where: Base-Base interactions energy: -725.838 where: short stacking energy: -315.018 Base-Backbone interact. energy: -0.876 local terms energy: -314.606785 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1019.818130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.818130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.169519 (E_RNA) where: Base-Base interactions energy: -718.422 where: short stacking energy: -275.544 Base-Backbone interact. energy: -0.213 local terms energy: -304.533847 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -933.591512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.591512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.691880 (E_RNA) where: Base-Base interactions energy: -655.114 where: short stacking energy: -272.188 Base-Backbone interact. energy: -0.437 local terms energy: -286.141468 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -934.158544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.158544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.899436 (E_RNA) where: Base-Base interactions energy: -660.001 where: short stacking energy: -278.213 Base-Backbone interact. energy: -1.857 local terms energy: -276.040998 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 3.741 (S_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: 236 Temperature: 0.900000 Total energy: -1346.692983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.692983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.417257 (E_RNA) where: Base-Base interactions energy: -948.551 where: short stacking energy: -401.192 Base-Backbone interact. energy: -1.378 local terms energy: -397.488583 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -85.029 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -117.242 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1299.723459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.857147 (E_RNA) where: Base-Base interactions energy: -923.908 where: short stacking energy: -400.533 Base-Backbone interact. energy: 1.601 local terms energy: -378.550139 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -73.397 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -117.017 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1271.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.955962 (E_RNA) where: Base-Base interactions energy: -902.261 where: short stacking energy: -379.381 Base-Backbone interact. energy: 1.705 local terms energy: -371.399656 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1206.065369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.909807 (E_RNA) where: Base-Base interactions energy: -847.302 where: short stacking energy: -361.135 Base-Backbone interact. energy: 1.934 local terms energy: -361.542117 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -76.524 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -104.310 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1176.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.726693 (E_RNA) where: Base-Base interactions energy: -826.914 where: short stacking energy: -353.294 Base-Backbone interact. energy: -0.619 local terms energy: -350.194247 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -68.155 flat angles P-C4'-P energy: -53.494 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1110.469619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.469619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.806378 (E_RNA) where: Base-Base interactions energy: -769.525 where: short stacking energy: -326.845 Base-Backbone interact. energy: -1.514 local terms energy: -340.767458 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -71.940 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -96.273 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1048.390150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.390150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.124533 (E_RNA) where: Base-Base interactions energy: -760.534 where: short stacking energy: -317.913 Base-Backbone interact. energy: 2.531 local terms energy: -292.121380 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -83.483 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1013.107689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.107689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.084824 (E_RNA) where: Base-Base interactions energy: -706.443 where: short stacking energy: -293.900 Base-Backbone interact. energy: 4.344 local terms energy: -312.986460 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -75.615 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -76.512 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -992.763940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.963326 (E_RNA) where: Base-Base interactions energy: -696.895 where: short stacking energy: -286.827 Base-Backbone interact. energy: -1.354 local terms energy: -295.714384 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -82.658 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -890.296109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.296109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.315277 (E_RNA) where: Base-Base interactions energy: -611.722 where: short stacking energy: -242.964 Base-Backbone interact. energy: -2.986 local terms energy: -288.607178 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 13.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1327.150208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.150208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.667532 (E_RNA) where: Base-Base interactions energy: -941.071 where: short stacking energy: -394.005 Base-Backbone interact. energy: -0.560 local terms energy: -386.036278 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -54.082 tors. eta vs tors. theta energy: -119.756 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1300.967205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.967205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.503472 (E_RNA) where: Base-Base interactions energy: -928.536 where: short stacking energy: -387.037 Base-Backbone interact. energy: -1.808 local terms energy: -373.159334 where: bonds (distance) C4'-P energy: -72.095 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -112.773 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1264.491869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.491869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.336325 (E_RNA) where: Base-Base interactions energy: -887.307 where: short stacking energy: -374.988 Base-Backbone interact. energy: -1.108 local terms energy: -376.921237 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -66.196 flat angles C4'-P-C4' energy: -83.920 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -105.696 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1202.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.669924 (E_RNA) where: Base-Base interactions energy: -828.705 where: short stacking energy: -367.682 Base-Backbone interact. energy: -2.055 local terms energy: -373.909669 where: bonds (distance) C4'-P energy: -71.508 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -73.847 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -106.431 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1139.681281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.681281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.627240 (E_RNA) where: Base-Base interactions energy: -790.891 where: short stacking energy: -355.133 Base-Backbone interact. energy: -0.959 local terms energy: -349.776308 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -109.161 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1112.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.916372 (E_RNA) where: Base-Base interactions energy: -773.650 where: short stacking energy: -330.905 Base-Backbone interact. energy: -0.548 local terms energy: -339.718067 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -92.918 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1080.068049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.068049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.270282 (E_RNA) where: Base-Base interactions energy: -737.751 where: short stacking energy: -310.870 Base-Backbone interact. energy: -2.471 local terms energy: -341.048313 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -76.015 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -86.275 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1008.022139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.022139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.933363 (E_RNA) where: Base-Base interactions energy: -717.124 where: short stacking energy: -289.705 Base-Backbone interact. energy: -0.620 local terms energy: -291.189276 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -943.336953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.336953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.146510 (E_RNA) where: Base-Base interactions energy: -667.928 where: short stacking energy: -266.372 Base-Backbone interact. energy: 0.128 local terms energy: -278.346937 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -64.987 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -857.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.792684 (E_RNA) where: Base-Base interactions energy: -616.744 where: short stacking energy: -231.885 Base-Backbone interact. energy: 3.038 local terms energy: -251.086592 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1335.341235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.341235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.483448 (E_RNA) where: Base-Base interactions energy: -943.452 where: short stacking energy: -396.216 Base-Backbone interact. energy: 0.853 local terms energy: -393.883551 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -117.790 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1316.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.366456 (E_RNA) where: Base-Base interactions energy: -933.983 where: short stacking energy: -387.329 Base-Backbone interact. energy: 2.875 local terms energy: -386.258031 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -72.526 flat angles C4'-P-C4' energy: -86.915 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1261.504565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.504565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.249222 (E_RNA) where: Base-Base interactions energy: -902.288 where: short stacking energy: -361.096 Base-Backbone interact. energy: -2.468 local terms energy: -357.493745 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -108.676 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1216.554530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.554530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.013104 (E_RNA) where: Base-Base interactions energy: -855.240 where: short stacking energy: -371.956 Base-Backbone interact. energy: -1.515 local terms energy: -360.258607 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -50.023 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1133.791759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.791759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.430550 (E_RNA) where: Base-Base interactions energy: -789.537 where: short stacking energy: -344.108 Base-Backbone interact. energy: -1.281 local terms energy: -344.612505 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -53.614 tors. eta vs tors. theta energy: -95.901 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1088.739930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.739930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.005045 (E_RNA) where: Base-Base interactions energy: -756.156 where: short stacking energy: -322.513 Base-Backbone interact. energy: -1.561 local terms energy: -332.287947 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -98.138 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1084.997147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.997147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.633244 (E_RNA) where: Base-Base interactions energy: -756.706 where: short stacking energy: -307.559 Base-Backbone interact. energy: 0.167 local terms energy: -330.094784 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -84.559 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: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1016.389562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.389562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.762163 (E_RNA) where: Base-Base interactions energy: -724.375 where: short stacking energy: -301.337 Base-Backbone interact. energy: -3.008 local terms energy: -290.379288 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -81.316 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -907.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.085768 (E_RNA) where: Base-Base interactions energy: -613.505 where: short stacking energy: -249.880 Base-Backbone interact. energy: -2.423 local terms energy: -298.158222 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -74.125 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -916.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.070647 (E_RNA) where: Base-Base interactions energy: -648.989 where: short stacking energy: -262.283 Base-Backbone interact. energy: 4.490 local terms energy: -278.571736 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1332.898874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.898874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.307898 (E_RNA) where: Base-Base interactions energy: -943.984 where: short stacking energy: -394.504 Base-Backbone interact. energy: -1.951 local terms energy: -387.372129 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -82.127 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -115.575 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1300.783104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.783104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.780943 (E_RNA) where: Base-Base interactions energy: -919.074 where: short stacking energy: -371.126 Base-Backbone interact. energy: -2.160 local terms energy: -380.547140 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -77.786 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -114.249 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1284.780690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.780690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.889031 (E_RNA) where: Base-Base interactions energy: -921.939 where: short stacking energy: -382.500 Base-Backbone interact. energy: 1.822 local terms energy: -365.771753 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -113.042 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1195.625160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.625160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.412896 (E_RNA) where: Base-Base interactions energy: -837.651 where: short stacking energy: -348.292 Base-Backbone interact. energy: -3.460 local terms energy: -355.301994 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -103.399 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1130.124876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.124876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.032106 (E_RNA) where: Base-Base interactions energy: -779.850 where: short stacking energy: -338.289 Base-Backbone interact. energy: -0.704 local terms energy: -350.478029 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -100.924 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1106.736420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.736420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.377720 (E_RNA) where: Base-Base interactions energy: -768.841 where: short stacking energy: -326.857 Base-Backbone interact. energy: -4.163 local terms energy: -335.373700 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -70.352 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -94.565 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1059.760235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.760235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.936342 (E_RNA) where: Base-Base interactions energy: -741.694 where: short stacking energy: -327.722 Base-Backbone interact. energy: -1.109 local terms energy: -318.133038 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -94.079 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1009.714987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.714987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.165488 (E_RNA) where: Base-Base interactions energy: -714.709 where: short stacking energy: -307.897 Base-Backbone interact. energy: 1.063 local terms energy: -297.519553 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -81.244 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -952.266493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.266493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.537216 (E_RNA) where: Base-Base interactions energy: -673.996 where: short stacking energy: -281.401 Base-Backbone interact. energy: -0.791 local terms energy: -282.750111 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -70.706 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -890.286382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.286382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.561505 (E_RNA) where: Base-Base interactions energy: -639.310 where: short stacking energy: -259.655 Base-Backbone interact. energy: -1.050 local terms energy: -252.201510 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1326.395378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.395378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.887260 (E_RNA) where: Base-Base interactions energy: -956.258 where: short stacking energy: -398.010 Base-Backbone interact. energy: -2.187 local terms energy: -368.441937 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -114.350 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1305.411569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.411569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.197355 (E_RNA) where: Base-Base interactions energy: -929.178 where: short stacking energy: -388.934 Base-Backbone interact. energy: -1.143 local terms energy: -375.876184 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -73.954 flat angles C4'-P-C4' energy: -89.262 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -110.445 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1293.728080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.728080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.218229 (E_RNA) where: Base-Base interactions energy: -918.321 where: short stacking energy: -377.726 Base-Backbone interact. energy: -1.101 local terms energy: -374.797105 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1221.154289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.154289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.811026 (E_RNA) where: Base-Base interactions energy: -858.359 where: short stacking energy: -355.355 Base-Backbone interact. energy: -1.050 local terms energy: -362.402974 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -105.807 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1142.938577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.938577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.817495 (E_RNA) where: Base-Base interactions energy: -787.417 where: short stacking energy: -334.994 Base-Backbone interact. energy: -0.173 local terms energy: -356.227276 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -103.326 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1131.209137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.209137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.722079 (E_RNA) where: Base-Base interactions energy: -804.486 where: short stacking energy: -334.424 Base-Backbone interact. energy: -2.705 local terms energy: -327.531483 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -93.398 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1049.508962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.508962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.271642 (E_RNA) where: Base-Base interactions energy: -731.743 where: short stacking energy: -304.318 Base-Backbone interact. energy: 0.910 local terms energy: -320.438051 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -984.242258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.242258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.268312 (E_RNA) where: Base-Base interactions energy: -680.254 where: short stacking energy: -268.789 Base-Backbone interact. energy: 3.471 local terms energy: -308.485140 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -64.383 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -937.245071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.245071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.953139 (E_RNA) where: Base-Base interactions energy: -641.728 where: short stacking energy: -278.486 Base-Backbone interact. energy: -1.837 local terms energy: -301.388686 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -87.242 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -886.206685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.206685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.505651 (E_RNA) where: Base-Base interactions energy: -631.963 where: short stacking energy: -247.762 Base-Backbone interact. energy: -0.244 local terms energy: -256.298248 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 2.299 (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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1316.387907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.387907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.791321 (E_RNA) where: Base-Base interactions energy: -928.689 where: short stacking energy: -378.147 Base-Backbone interact. energy: -1.776 local terms energy: -386.326886 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -75.370 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -115.338 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1291.425128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.425128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.275224 (E_RNA) where: Base-Base interactions energy: -907.958 where: short stacking energy: -385.064 Base-Backbone interact. energy: -1.679 local terms energy: -382.638194 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -61.671 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1300.842886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.842886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.804597 (E_RNA) where: Base-Base interactions energy: -925.404 where: short stacking energy: -374.706 Base-Backbone interact. energy: -1.285 local terms energy: -375.115646 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -80.035 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -110.361 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1211.390879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.390879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.631619 (E_RNA) where: Base-Base interactions energy: -845.917 where: short stacking energy: -362.342 Base-Backbone interact. energy: -3.048 local terms energy: -363.666498 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -109.825 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1146.029102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.029102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.839848 (E_RNA) where: Base-Base interactions energy: -799.210 where: short stacking energy: -346.054 Base-Backbone interact. energy: -0.898 local terms energy: -347.731770 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -65.559 flat angles C4'-P-C4' energy: -72.093 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -97.970 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1110.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.468456 (E_RNA) where: Base-Base interactions energy: -776.237 where: short stacking energy: -326.978 Base-Backbone interact. energy: -1.363 local terms energy: -334.869195 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -88.011 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1072.052695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.052695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.270707 (E_RNA) where: Base-Base interactions energy: -763.023 where: short stacking energy: -339.423 Base-Backbone interact. energy: 2.058 local terms energy: -312.305516 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -100.576 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1014.558642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.558642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.493387 (E_RNA) where: Base-Base interactions energy: -713.131 where: short stacking energy: -304.567 Base-Backbone interact. energy: 0.202 local terms energy: -304.564560 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -86.892 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -917.722693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.722693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.485722 (E_RNA) where: Base-Base interactions energy: -638.016 where: short stacking energy: -263.108 Base-Backbone interact. energy: 0.065 local terms energy: -282.534606 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -879.329410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.329410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.038203 (E_RNA) where: Base-Base interactions energy: -620.431 where: short stacking energy: -250.300 Base-Backbone interact. energy: -1.657 local terms energy: -259.949833 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -67.476 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1311.905553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.967196 (E_RNA) where: Base-Base interactions energy: -897.661 where: short stacking energy: -368.645 Base-Backbone interact. energy: -0.664 local terms energy: -414.642664 where: bonds (distance) C4'-P energy: -82.470 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -64.852 tors. eta vs tors. theta energy: -120.066 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1305.485034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.485034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.174820 (E_RNA) where: Base-Base interactions energy: -912.302 where: short stacking energy: -393.141 Base-Backbone interact. energy: -1.325 local terms energy: -392.547975 where: bonds (distance) C4'-P energy: -76.867 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -56.646 tors. eta vs tors. theta energy: -112.412 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1271.951324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.951324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.913391 (E_RNA) where: Base-Base interactions energy: -887.630 where: short stacking energy: -378.894 Base-Backbone interact. energy: -1.060 local terms energy: -384.223699 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -86.206 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -110.484 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1226.908044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.908044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.436532 (E_RNA) where: Base-Base interactions energy: -874.008 where: short stacking energy: -379.617 Base-Backbone interact. energy: -0.332 local terms energy: -353.096405 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -71.940 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -111.305 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1137.848158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.848158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.514560 (E_RNA) where: Base-Base interactions energy: -788.238 where: short stacking energy: -334.305 Base-Backbone interact. energy: -1.745 local terms energy: -348.531107 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -95.350 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1086.520170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.520170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.737076 (E_RNA) where: Base-Base interactions energy: -760.151 where: short stacking energy: -314.271 Base-Backbone interact. energy: -0.620 local terms energy: -326.965702 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -88.398 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1070.396747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.396747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.855175 (E_RNA) where: Base-Base interactions energy: -738.804 where: short stacking energy: -314.436 Base-Backbone interact. energy: -0.291 local terms energy: -332.760223 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -84.809 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1082.973638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.973638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.419139 (E_RNA) where: Base-Base interactions energy: -758.578 where: short stacking energy: -320.613 Base-Backbone interact. energy: 0.412 local terms energy: -326.252625 where: bonds (distance) C4'-P energy: -66.304 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -929.843918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.843918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.265697 (E_RNA) where: Base-Base interactions energy: -657.211 where: short stacking energy: -246.470 Base-Backbone interact. energy: 4.291 local terms energy: -278.345385 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -76.902 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -852.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.929123 (E_RNA) where: Base-Base interactions energy: -601.160 where: short stacking energy: -250.229 Base-Backbone interact. energy: -1.439 local terms energy: -263.329608 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 13.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1295.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.040012 (E_RNA) where: Base-Base interactions energy: -918.621 where: short stacking energy: -380.321 Base-Backbone interact. energy: 0.319 local terms energy: -377.738142 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -114.335 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1312.544723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.544723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.287652 (E_RNA) where: Base-Base interactions energy: -930.745 where: short stacking energy: -380.453 Base-Backbone interact. energy: -0.748 local terms energy: -381.795069 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -118.323 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1270.521167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.521167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.104359 (E_RNA) where: Base-Base interactions energy: -907.926 where: short stacking energy: -371.739 Base-Backbone interact. energy: -0.193 local terms energy: -362.985426 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1192.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.190676 (E_RNA) where: Base-Base interactions energy: -836.946 where: short stacking energy: -351.410 Base-Backbone interact. energy: 0.727 local terms energy: -357.971694 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -69.481 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -54.444 tors. eta vs tors. theta energy: -102.360 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1136.315023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.315023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.346940 (E_RNA) where: Base-Base interactions energy: -805.329 where: short stacking energy: -335.233 Base-Backbone interact. energy: 0.013 local terms energy: -332.031030 where: bonds (distance) C4'-P energy: -64.682 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -89.762 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1121.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.013843 (E_RNA) where: Base-Base interactions energy: -760.520 where: short stacking energy: -325.596 Base-Backbone interact. energy: -1.836 local terms energy: -360.658048 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -99.212 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1059.427927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.427927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.800867 (E_RNA) where: Base-Base interactions energy: -717.411 where: short stacking energy: -292.230 Base-Backbone interact. energy: 0.065 local terms energy: -342.454274 where: bonds (distance) C4'-P energy: -69.095 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1033.691197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.691197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.168494 (E_RNA) where: Base-Base interactions energy: -721.893 where: short stacking energy: -305.896 Base-Backbone interact. energy: -1.617 local terms energy: -311.658454 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -88.094 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -950.205507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.205507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.906013 (E_RNA) where: Base-Base interactions energy: -669.378 where: short stacking energy: -264.454 Base-Backbone interact. energy: -0.033 local terms energy: -282.494769 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -79.548 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -886.747121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.747121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.377835 (E_RNA) where: Base-Base interactions energy: -618.925 where: short stacking energy: -246.699 Base-Backbone interact. energy: -2.417 local terms energy: -272.036066 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1318.689278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.689278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.735098 (E_RNA) where: Base-Base interactions energy: -926.940 where: short stacking energy: -381.548 Base-Backbone interact. energy: -1.497 local terms energy: -391.297805 where: bonds (distance) C4'-P energy: -73.045 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -118.527 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1300.753881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.753881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.123691 (E_RNA) where: Base-Base interactions energy: -912.618 where: short stacking energy: -383.644 Base-Backbone interact. energy: -1.010 local terms energy: -388.496531 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -83.373 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -118.833 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1275.609495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.609495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.186171 (E_RNA) where: Base-Base interactions energy: -906.022 where: short stacking energy: -382.523 Base-Backbone interact. energy: -0.389 local terms energy: -369.775669 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -57.747 tors. eta vs tors. theta energy: -109.780 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1224.423629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.423629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.813418 (E_RNA) where: Base-Base interactions energy: -867.707 where: short stacking energy: -380.518 Base-Backbone interact. energy: -0.742 local terms energy: -356.364362 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -113.305 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1174.510961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.510961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.483223 (E_RNA) where: Base-Base interactions energy: -821.113 where: short stacking energy: -360.500 Base-Backbone interact. energy: -0.679 local terms energy: -354.690948 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -107.034 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1105.953816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.953816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.718731 (E_RNA) where: Base-Base interactions energy: -793.804 where: short stacking energy: -321.700 Base-Backbone interact. energy: -1.098 local terms energy: -311.816253 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -93.075 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1056.318704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.318704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.125619 (E_RNA) where: Base-Base interactions energy: -727.907 where: short stacking energy: -316.151 Base-Backbone interact. energy: -0.578 local terms energy: -328.639837 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1054.019287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.019287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.878972 (E_RNA) where: Base-Base interactions energy: -750.054 where: short stacking energy: -322.749 Base-Backbone interact. energy: -2.017 local terms energy: -304.808075 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -75.300 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -88.791 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -956.037101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.037101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.102643 (E_RNA) where: Base-Base interactions energy: -667.489 where: short stacking energy: -286.470 Base-Backbone interact. energy: 0.395 local terms energy: -294.008171 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -79.179 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -894.954921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.954921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.529496 (E_RNA) where: Base-Base interactions energy: -633.888 where: short stacking energy: -255.345 Base-Backbone interact. energy: -1.218 local terms energy: -268.423326 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1332.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.966070 (E_RNA) where: Base-Base interactions energy: -941.348 where: short stacking energy: -385.996 Base-Backbone interact. energy: -2.246 local terms energy: -389.372617 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -119.373 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1306.295227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.295227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.088331 (E_RNA) where: Base-Base interactions energy: -924.456 where: short stacking energy: -384.592 Base-Backbone interact. energy: -1.329 local terms energy: -382.303071 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -115.619 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1279.519666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.519666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.197801 (E_RNA) where: Base-Base interactions energy: -923.442 where: short stacking energy: -374.216 Base-Backbone interact. energy: -0.732 local terms energy: -356.024108 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -113.875 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1208.362675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.362675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.996910 (E_RNA) where: Base-Base interactions energy: -853.254 where: short stacking energy: -361.912 Base-Backbone interact. energy: -0.787 local terms energy: -354.955845 where: bonds (distance) C4'-P energy: -68.028 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -109.272 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1161.793565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.793565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.293452 (E_RNA) where: Base-Base interactions energy: -816.670 where: short stacking energy: -344.386 Base-Backbone interact. energy: -0.763 local terms energy: -345.860034 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -107.815 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1123.401144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.401144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.103121 (E_RNA) where: Base-Base interactions energy: -795.879 where: short stacking energy: -336.200 Base-Backbone interact. energy: -1.766 local terms energy: -327.458139 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -93.892 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1060.721526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.721526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.708648 (E_RNA) where: Base-Base interactions energy: -738.503 where: short stacking energy: -329.844 Base-Backbone interact. energy: -2.632 local terms energy: -321.573762 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -92.634 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -974.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.780803 (E_RNA) where: Base-Base interactions energy: -695.786 where: short stacking energy: -296.236 Base-Backbone interact. energy: 0.793 local terms energy: -282.787277 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1008.441026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.441026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.146502 (E_RNA) where: Base-Base interactions energy: -706.792 where: short stacking energy: -283.924 Base-Backbone interact. energy: -1.551 local terms energy: -303.804026 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -82.615 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -905.566048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.566048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.951065 (E_RNA) where: Base-Base interactions energy: -621.547 where: short stacking energy: -257.279 Base-Backbone interact. energy: 1.889 local terms energy: -296.292876 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -68.261 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1322.788161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.788161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.617753 (E_RNA) where: Base-Base interactions energy: -926.607 where: short stacking energy: -377.305 Base-Backbone interact. energy: -1.012 local terms energy: -396.998554 where: bonds (distance) C4'-P energy: -72.390 bonds (distance) P-C4' energy: -74.180 flat angles C4'-P-C4' energy: -84.299 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -115.371 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1330.661696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.661696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.829922 (E_RNA) where: Base-Base interactions energy: -925.861 where: short stacking energy: -381.650 Base-Backbone interact. energy: 0.798 local terms energy: -406.766570 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -84.923 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -116.746 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1271.647974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.647974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.882211 (E_RNA) where: Base-Base interactions energy: -885.195 where: short stacking energy: -373.959 Base-Backbone interact. energy: -0.677 local terms energy: -387.010289 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -86.824 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -115.947 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1224.698220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.698220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.317169 (E_RNA) where: Base-Base interactions energy: -854.039 where: short stacking energy: -370.986 Base-Backbone interact. energy: -1.060 local terms energy: -370.218745 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -111.510 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1153.386220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.386220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.625477 (E_RNA) where: Base-Base interactions energy: -814.744 where: short stacking energy: -356.500 Base-Backbone interact. energy: -0.711 local terms energy: -339.170467 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -78.002 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -103.773 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1079.075177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.075177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.045392 (E_RNA) where: Base-Base interactions energy: -766.161 where: short stacking energy: -321.793 Base-Backbone interact. energy: 1.053 local terms energy: -314.937039 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -89.557 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1091.586735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.738052 (E_RNA) where: Base-Base interactions energy: -770.147 where: short stacking energy: -340.390 Base-Backbone interact. energy: 0.631 local terms energy: -323.222727 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -96.461 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1026.643786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.643786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.856296 (E_RNA) where: Base-Base interactions energy: -716.806 where: short stacking energy: -290.926 Base-Backbone interact. energy: 2.543 local terms energy: -314.593537 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -997.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.290013 (E_RNA) where: Base-Base interactions energy: -683.553 where: short stacking energy: -282.012 Base-Backbone interact. energy: -1.817 local terms energy: -313.920544 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -79.557 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -895.342630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.342630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.101647 (E_RNA) where: Base-Base interactions energy: -615.893 where: short stacking energy: -273.492 Base-Backbone interact. energy: -1.154 local terms energy: -288.055552 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 9.759 (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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1325.027950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.027950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.996320 (E_RNA) where: Base-Base interactions energy: -944.623 where: short stacking energy: -383.542 Base-Backbone interact. energy: -1.949 local terms energy: -379.423760 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -74.343 flat angles C4'-P-C4' energy: -77.502 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1311.572336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.572336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.507540 (E_RNA) where: Base-Base interactions energy: -935.595 where: short stacking energy: -391.588 Base-Backbone interact. energy: -1.213 local terms energy: -375.700086 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -79.323 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -113.530 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1290.026012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.026012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.444074 (E_RNA) where: Base-Base interactions energy: -901.125 where: short stacking energy: -367.013 Base-Backbone interact. energy: -1.239 local terms energy: -389.080176 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -107.234 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1212.058054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.058054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.072531 (E_RNA) where: Base-Base interactions energy: -843.548 where: short stacking energy: -378.837 Base-Backbone interact. energy: -1.688 local terms energy: -367.836660 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -112.985 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1153.674776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.674776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.462388 (E_RNA) where: Base-Base interactions energy: -822.972 where: short stacking energy: -346.667 Base-Backbone interact. energy: 1.288 local terms energy: -332.778255 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -101.809 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1083.822094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.822094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.185047 (E_RNA) where: Base-Base interactions energy: -788.389 where: short stacking energy: -338.771 Base-Backbone interact. energy: 1.980 local terms energy: -300.776979 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -93.762 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1078.648829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.648829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.322878 (E_RNA) where: Base-Base interactions energy: -743.661 where: short stacking energy: -312.344 Base-Backbone interact. energy: -1.303 local terms energy: -334.358115 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -50.917 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -974.234822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.234822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.539715 (E_RNA) where: Base-Base interactions energy: -682.960 where: short stacking energy: -282.281 Base-Backbone interact. energy: -0.238 local terms energy: -296.341635 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -80.688 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -955.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.143995 (E_RNA) where: Base-Base interactions energy: -691.484 where: short stacking energy: -288.442 Base-Backbone interact. energy: 0.723 local terms energy: -267.382537 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -871.197806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.197806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.783990 (E_RNA) where: Base-Base interactions energy: -578.891 where: short stacking energy: -225.963 Base-Backbone interact. energy: 0.243 local terms energy: -302.136434 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1316.982351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.982351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.810013 (E_RNA) where: Base-Base interactions energy: -926.188 where: short stacking energy: -384.711 Base-Backbone interact. energy: -0.514 local terms energy: -391.108079 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -82.026 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -114.366 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1295.760768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.760768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.386065 (E_RNA) where: Base-Base interactions energy: -918.226 where: short stacking energy: -378.422 Base-Backbone interact. energy: -1.123 local terms energy: -377.037106 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -111.388 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1269.853059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.853059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.451799 (E_RNA) where: Base-Base interactions energy: -883.542 where: short stacking energy: -368.722 Base-Backbone interact. energy: 0.458 local terms energy: -387.367372 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -74.923 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -115.017 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1190.487028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.487028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.575288 (E_RNA) where: Base-Base interactions energy: -827.342 where: short stacking energy: -359.364 Base-Backbone interact. energy: -0.915 local terms energy: -363.318968 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -108.974 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1157.540608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.540608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.524720 (E_RNA) where: Base-Base interactions energy: -809.929 where: short stacking energy: -342.620 Base-Backbone interact. energy: -1.612 local terms energy: -346.983843 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -52.461 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1086.118079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.118079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.058352 (E_RNA) where: Base-Base interactions energy: -769.823 where: short stacking energy: -318.040 Base-Backbone interact. energy: 1.288 local terms energy: -319.522652 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -88.084 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1059.685204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.685204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.710519 (E_RNA) where: Base-Base interactions energy: -738.386 where: short stacking energy: -321.789 Base-Backbone interact. energy: -0.937 local terms energy: -322.386758 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -92.986 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1007.351745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.351745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.389350 (E_RNA) where: Base-Base interactions energy: -700.644 where: short stacking energy: -284.887 Base-Backbone interact. energy: 0.919 local terms energy: -308.664660 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1002.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.356546 (E_RNA) where: Base-Base interactions energy: -710.336 where: short stacking energy: -300.266 Base-Backbone interact. energy: 0.704 local terms energy: -295.723941 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -83.573 Dist. restrs. and SS energy: 3.260 (S_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: 248 Temperature: 1.350000 Total energy: -896.551524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.551524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.699980 (E_RNA) where: Base-Base interactions energy: -643.505 where: short stacking energy: -256.233 Base-Backbone interact. energy: 0.374 local terms energy: -261.568937 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 8.148 (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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1327.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.350272 (E_RNA) where: Base-Base interactions energy: -931.406 where: short stacking energy: -389.483 Base-Backbone interact. energy: 1.942 local terms energy: -398.885918 where: bonds (distance) C4'-P energy: -69.068 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -84.965 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -118.993 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1318.176690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.176690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.247871 (E_RNA) where: Base-Base interactions energy: -935.294 where: short stacking energy: -378.015 Base-Backbone interact. energy: -0.829 local terms energy: -383.124113 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -116.028 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1256.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.056356 (E_RNA) where: Base-Base interactions energy: -872.521 where: short stacking energy: -381.343 Base-Backbone interact. energy: -2.213 local terms energy: -383.322581 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -71.627 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -52.911 tors. eta vs tors. theta energy: -115.321 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1186.673711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.673711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.243784 (E_RNA) where: Base-Base interactions energy: -827.222 where: short stacking energy: -357.353 Base-Backbone interact. energy: 0.032 local terms energy: -360.053771 where: bonds (distance) C4'-P energy: -66.175 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -104.540 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1152.365888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.365888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.537200 (E_RNA) where: Base-Base interactions energy: -799.527 where: short stacking energy: -359.426 Base-Backbone interact. energy: -1.012 local terms energy: -352.997428 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -110.644 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1089.866062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.866062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.742489 (E_RNA) where: Base-Base interactions energy: -773.081 where: short stacking energy: -326.707 Base-Backbone interact. energy: -1.455 local terms energy: -316.206706 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1076.193865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.193865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.669983 (E_RNA) where: Base-Base interactions energy: -768.535 where: short stacking energy: -312.773 Base-Backbone interact. energy: 0.222 local terms energy: -310.357072 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -990.561229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.505706 (E_RNA) where: Base-Base interactions energy: -691.050 where: short stacking energy: -273.660 Base-Backbone interact. energy: -1.660 local terms energy: -299.795353 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -942.392505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.392505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.816547 (E_RNA) where: Base-Base interactions energy: -685.885 where: short stacking energy: -265.078 Base-Backbone interact. energy: -1.234 local terms energy: -257.698090 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -76.027 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: 249 Temperature: 1.350000 Total energy: -887.490283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.490283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.165924 (E_RNA) where: Base-Base interactions energy: -610.340 where: short stacking energy: -241.622 Base-Backbone interact. energy: 1.483 local terms energy: -289.309597 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 10.676 (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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1330.659635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.659635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.153824 (E_RNA) where: Base-Base interactions energy: -940.510 where: short stacking energy: -385.323 Base-Backbone interact. energy: -1.343 local terms energy: -389.300731 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -117.198 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1312.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.329247 (E_RNA) where: Base-Base interactions energy: -924.805 where: short stacking energy: -373.548 Base-Backbone interact. energy: 2.009 local terms energy: -390.533138 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -83.644 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -114.256 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1290.107318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.107318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.660771 (E_RNA) where: Base-Base interactions energy: -910.486 where: short stacking energy: -384.808 Base-Backbone interact. energy: -2.122 local terms energy: -378.052715 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -76.725 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -103.633 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1182.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.487675 (E_RNA) where: Base-Base interactions energy: -824.261 where: short stacking energy: -354.941 Base-Backbone interact. energy: -0.493 local terms energy: -358.733756 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -110.749 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1144.589616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.589616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.704001 (E_RNA) where: Base-Base interactions energy: -803.939 where: short stacking energy: -339.699 Base-Backbone interact. energy: -0.491 local terms energy: -341.273929 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -101.143 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1096.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.086577 (E_RNA) where: Base-Base interactions energy: -754.781 where: short stacking energy: -328.563 Base-Backbone interact. energy: -2.010 local terms energy: -341.295215 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -91.425 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1045.228351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.228351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.305684 (E_RNA) where: Base-Base interactions energy: -742.988 where: short stacking energy: -308.312 Base-Backbone interact. energy: -2.218 local terms energy: -301.100160 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -81.273 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1004.226892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.226892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.338631 (E_RNA) where: Base-Base interactions energy: -698.535 where: short stacking energy: -287.813 Base-Backbone interact. energy: -0.908 local terms energy: -305.894925 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -68.420 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -969.494187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.494187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.979449 (E_RNA) where: Base-Base interactions energy: -670.504 where: short stacking energy: -258.783 Base-Backbone interact. energy: -3.867 local terms energy: -300.608229 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -883.999730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.999730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.208933 (E_RNA) where: Base-Base interactions energy: -629.879 where: short stacking energy: -245.062 Base-Backbone interact. energy: -1.034 local terms energy: -259.296280 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1328.123115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.123115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.478677 (E_RNA) where: Base-Base interactions energy: -940.015 where: short stacking energy: -401.003 Base-Backbone interact. energy: 2.277 local terms energy: -390.740212 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -81.634 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -119.650 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1310.707458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.707458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.512622 (E_RNA) where: Base-Base interactions energy: -942.876 where: short stacking energy: -386.929 Base-Backbone interact. energy: -1.097 local terms energy: -367.540143 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -115.876 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1283.986044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.986044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.392961 (E_RNA) where: Base-Base interactions energy: -910.412 where: short stacking energy: -381.950 Base-Backbone interact. energy: -0.909 local terms energy: -373.071964 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -114.841 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1179.092232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.092232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.714186 (E_RNA) where: Base-Base interactions energy: -817.708 where: short stacking energy: -356.241 Base-Backbone interact. energy: -0.930 local terms energy: -361.075734 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -72.373 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: -104.051 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1155.917665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.917665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.048424 (E_RNA) where: Base-Base interactions energy: -800.539 where: short stacking energy: -346.248 Base-Backbone interact. energy: -0.964 local terms energy: -355.545698 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -53.246 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1064.706713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.706713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.791470 (E_RNA) where: Base-Base interactions energy: -781.648 where: short stacking energy: -332.884 Base-Backbone interact. energy: -1.456 local terms energy: -285.687853 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: 4.085 (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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1063.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.102238 (E_RNA) where: Base-Base interactions energy: -755.913 where: short stacking energy: -321.723 Base-Backbone interact. energy: -2.281 local terms energy: -305.908017 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -89.310 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1012.964883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.964883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.980897 (E_RNA) where: Base-Base interactions energy: -732.244 where: short stacking energy: -296.146 Base-Backbone interact. energy: 0.678 local terms energy: -282.414859 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -984.000381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.000381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.167969 (E_RNA) where: Base-Base interactions energy: -694.146 where: short stacking energy: -280.076 Base-Backbone interact. energy: -0.811 local terms energy: -297.211652 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -919.472230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.472230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.042740 (E_RNA) where: Base-Base interactions energy: -642.540 where: short stacking energy: -269.440 Base-Backbone interact. energy: 0.746 local terms energy: -288.248294 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -78.590 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: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1328.301888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.301888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.084849 (E_RNA) where: Base-Base interactions energy: -930.249 where: short stacking energy: -388.615 Base-Backbone interact. energy: 0.119 local terms energy: -398.954952 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -61.129 tors. eta vs tors. theta energy: -116.064 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1318.455771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.455771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.066552 (E_RNA) where: Base-Base interactions energy: -925.616 where: short stacking energy: -407.146 Base-Backbone interact. energy: 1.567 local terms energy: -395.017766 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -67.175 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -120.445 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1266.267086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.267086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.601309 (E_RNA) where: Base-Base interactions energy: -888.988 where: short stacking energy: -370.362 Base-Backbone interact. energy: -0.841 local terms energy: -376.772447 where: bonds (distance) C4'-P energy: -67.118 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -115.186 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1168.777624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.777624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.651076 (E_RNA) where: Base-Base interactions energy: -816.154 where: short stacking energy: -352.829 Base-Backbone interact. energy: -0.521 local terms energy: -352.976217 where: bonds (distance) C4'-P energy: -70.440 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -98.644 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1147.309176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.309176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.187152 (E_RNA) where: Base-Base interactions energy: -812.460 where: short stacking energy: -337.880 Base-Backbone interact. energy: -1.937 local terms energy: -333.790775 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -94.158 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1074.057200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.057200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.277415 (E_RNA) where: Base-Base interactions energy: -755.989 where: short stacking energy: -312.175 Base-Backbone interact. energy: 0.653 local terms energy: -319.942067 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1089.132934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.132934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.698586 (E_RNA) where: Base-Base interactions energy: -791.890 where: short stacking energy: -327.424 Base-Backbone interact. energy: -1.092 local terms energy: -296.717227 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1035.750742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.750742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.821925 (E_RNA) where: Base-Base interactions energy: -735.497 where: short stacking energy: -295.216 Base-Backbone interact. energy: 4.870 local terms energy: -307.194106 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -974.916911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.916911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.176038 (E_RNA) where: Base-Base interactions energy: -708.985 where: short stacking energy: -295.800 Base-Backbone interact. energy: 0.426 local terms energy: -269.616921 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -81.899 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -867.752012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.752012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.820628 (E_RNA) where: Base-Base interactions energy: -609.321 where: short stacking energy: -249.972 Base-Backbone interact. energy: -1.951 local terms energy: -267.548698 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1317.781585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.781585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.690276 (E_RNA) where: Base-Base interactions energy: -931.774 where: short stacking energy: -391.331 Base-Backbone interact. energy: -0.624 local terms energy: -386.292571 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -52.275 tors. eta vs tors. theta energy: -118.142 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1322.407348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.407348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.393726 (E_RNA) where: Base-Base interactions energy: -942.439 where: short stacking energy: -385.957 Base-Backbone interact. energy: 4.240 local terms energy: -385.194295 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -73.930 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -112.319 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1276.713033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.713033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.289315 (E_RNA) where: Base-Base interactions energy: -906.055 where: short stacking energy: -381.742 Base-Backbone interact. energy: -1.147 local terms energy: -370.086819 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -117.063 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1180.508177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.508177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.126532 (E_RNA) where: Base-Base interactions energy: -820.689 where: short stacking energy: -366.868 Base-Backbone interact. energy: -0.378 local terms energy: -360.059074 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -110.272 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1146.042276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.042276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.545282 (E_RNA) where: Base-Base interactions energy: -793.306 where: short stacking energy: -342.589 Base-Backbone interact. energy: -1.492 local terms energy: -352.747222 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -106.488 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1114.535245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.535245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.087096 (E_RNA) where: Base-Base interactions energy: -795.762 where: short stacking energy: -353.769 Base-Backbone interact. energy: 0.362 local terms energy: -320.687072 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1044.282240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.282240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.459286 (E_RNA) where: Base-Base interactions energy: -723.826 where: short stacking energy: -309.223 Base-Backbone interact. energy: -2.430 local terms energy: -320.203913 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -74.941 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1021.922634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.922634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.468318 (E_RNA) where: Base-Base interactions energy: -706.512 where: short stacking energy: -289.687 Base-Backbone interact. energy: -1.801 local terms energy: -315.154665 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -975.058463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.058463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.704667 (E_RNA) where: Base-Base interactions energy: -674.274 where: short stacking energy: -279.747 Base-Backbone interact. energy: 0.345 local terms energy: -302.775232 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -860.907770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.907770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.278584 (E_RNA) where: Base-Base interactions energy: -610.996 where: short stacking energy: -262.397 Base-Backbone interact. energy: -0.727 local terms energy: -261.555404 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -68.144 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 12.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1341.528120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.528120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.016774 (E_RNA) where: Base-Base interactions energy: -945.744 where: short stacking energy: -382.895 Base-Backbone interact. energy: -1.211 local terms energy: -395.062409 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -117.541 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1311.707290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.707290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.245657 (E_RNA) where: Base-Base interactions energy: -898.830 where: short stacking energy: -385.898 Base-Backbone interact. energy: 1.245 local terms energy: -414.660308 where: bonds (distance) C4'-P energy: -80.040 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -85.209 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -116.719 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1283.407022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.407022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.252644 (E_RNA) where: Base-Base interactions energy: -891.961 where: short stacking energy: -381.561 Base-Backbone interact. energy: 0.410 local terms energy: -392.700790 where: bonds (distance) C4'-P energy: -68.819 bonds (distance) P-C4' energy: -76.020 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -113.804 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1194.409714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.409714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.133205 (E_RNA) where: Base-Base interactions energy: -837.282 where: short stacking energy: -357.366 Base-Backbone interact. energy: 0.906 local terms energy: -358.757400 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -77.339 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -106.066 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1139.189179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.189179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.934124 (E_RNA) where: Base-Base interactions energy: -781.798 where: short stacking energy: -339.090 Base-Backbone interact. energy: 2.312 local terms energy: -360.447239 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -103.473 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1148.274492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.274492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.060600 (E_RNA) where: Base-Base interactions energy: -810.972 where: short stacking energy: -339.238 Base-Backbone interact. energy: 1.575 local terms energy: -339.663952 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -105.090 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1057.100966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.100966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.236482 (E_RNA) where: Base-Base interactions energy: -728.857 where: short stacking energy: -297.420 Base-Backbone interact. energy: -1.654 local terms energy: -327.725599 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -985.009694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.009694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.122167 (E_RNA) where: Base-Base interactions energy: -680.109 where: short stacking energy: -290.623 Base-Backbone interact. energy: 0.013 local terms energy: -307.026484 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -81.777 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -970.799223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.799223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.437843 (E_RNA) where: Base-Base interactions energy: -669.177 where: short stacking energy: -271.110 Base-Backbone interact. energy: 1.207 local terms energy: -304.467494 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -78.181 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -892.094064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.094064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.473484 (E_RNA) where: Base-Base interactions energy: -629.818 where: short stacking energy: -265.163 Base-Backbone interact. energy: -0.951 local terms energy: -270.705165 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -69.025 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1338.133786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.133786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.827213 (E_RNA) where: Base-Base interactions energy: -939.159 where: short stacking energy: -398.499 Base-Backbone interact. energy: -0.941 local terms energy: -398.727826 where: bonds (distance) C4'-P energy: -72.399 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -83.275 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -118.251 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1289.813240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.813240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.090499 (E_RNA) where: Base-Base interactions energy: -893.405 where: short stacking energy: -364.543 Base-Backbone interact. energy: -1.241 local terms energy: -396.445442 where: bonds (distance) C4'-P energy: -69.156 bonds (distance) P-C4' energy: -76.105 flat angles C4'-P-C4' energy: -80.806 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -113.099 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1255.889907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.889907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.771106 (E_RNA) where: Base-Base interactions energy: -874.146 where: short stacking energy: -353.953 Base-Backbone interact. energy: -0.871 local terms energy: -381.754171 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -71.981 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -110.229 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1194.856764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.856764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.114785 (E_RNA) where: Base-Base interactions energy: -837.895 where: short stacking energy: -357.935 Base-Backbone interact. energy: 0.708 local terms energy: -358.928048 where: bonds (distance) C4'-P energy: -66.365 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -99.679 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1149.623357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.623357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.284893 (E_RNA) where: Base-Base interactions energy: -798.996 where: short stacking energy: -347.472 Base-Backbone interact. energy: -1.695 local terms energy: -349.593987 where: bonds (distance) C4'-P energy: -68.233 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -100.013 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1105.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.966153 (E_RNA) where: Base-Base interactions energy: -792.898 where: short stacking energy: -328.360 Base-Backbone interact. energy: -1.074 local terms energy: -312.993378 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -94.427 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1104.694224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.694224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.209140 (E_RNA) where: Base-Base interactions energy: -802.068 where: short stacking energy: -341.659 Base-Backbone interact. energy: -0.166 local terms energy: -302.975638 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -999.297020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.297020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.847852 (E_RNA) where: Base-Base interactions energy: -691.271 where: short stacking energy: -290.738 Base-Backbone interact. energy: -0.613 local terms energy: -310.964086 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -82.880 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1002.121982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.121982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.958198 (E_RNA) where: Base-Base interactions energy: -692.584 where: short stacking energy: -302.503 Base-Backbone interact. energy: -2.070 local terms energy: -315.304648 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -76.609 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -867.094081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.094081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.012578 (E_RNA) where: Base-Base interactions energy: -608.469 where: short stacking energy: -227.507 Base-Backbone interact. energy: 1.460 local terms energy: -267.003578 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 6.918 (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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1315.930367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.930367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.693795 (E_RNA) where: Base-Base interactions energy: -917.202 where: short stacking energy: -377.937 Base-Backbone interact. energy: -2.589 local terms energy: -396.903085 where: bonds (distance) C4'-P energy: -76.702 bonds (distance) P-C4' energy: -74.168 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -117.080 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1275.588016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.375400 (E_RNA) where: Base-Base interactions energy: -916.578 where: short stacking energy: -380.689 Base-Backbone interact. energy: -1.571 local terms energy: -359.226568 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -109.891 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1268.151582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.151582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.885355 (E_RNA) where: Base-Base interactions energy: -885.182 where: short stacking energy: -386.079 Base-Backbone interact. energy: -0.727 local terms energy: -382.976726 where: bonds (distance) C4'-P energy: -70.781 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -111.806 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1195.384023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.384023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.184230 (E_RNA) where: Base-Base interactions energy: -828.242 where: short stacking energy: -362.683 Base-Backbone interact. energy: -0.188 local terms energy: -367.753928 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -110.095 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1137.309843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.309843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.185392 (E_RNA) where: Base-Base interactions energy: -778.007 where: short stacking energy: -339.205 Base-Backbone interact. energy: -0.719 local terms energy: -359.459365 where: bonds (distance) C4'-P energy: -72.121 bonds (distance) P-C4' energy: -77.993 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -93.843 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1092.974948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.974948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.552371 (E_RNA) where: Base-Base interactions energy: -777.693 where: short stacking energy: -317.385 Base-Backbone interact. energy: 0.293 local terms energy: -318.152807 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -90.918 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1106.049091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.049091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.496296 (E_RNA) where: Base-Base interactions energy: -762.413 where: short stacking energy: -327.024 Base-Backbone interact. energy: 0.927 local terms energy: -346.010121 where: bonds (distance) C4'-P energy: -66.421 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -98.626 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -997.445665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.445665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.314165 (E_RNA) where: Base-Base interactions energy: -697.340 where: short stacking energy: -280.807 Base-Backbone interact. energy: -0.404 local terms energy: -303.569735 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -72.937 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1008.350471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.350471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.949289 (E_RNA) where: Base-Base interactions energy: -715.320 where: short stacking energy: -290.422 Base-Backbone interact. energy: -1.242 local terms energy: -293.387147 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -887.446502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.446502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.607792 (E_RNA) where: Base-Base interactions energy: -606.907 where: short stacking energy: -245.413 Base-Backbone interact. energy: -2.694 local terms energy: -283.006639 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1313.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.413133 (E_RNA) where: Base-Base interactions energy: -933.465 where: short stacking energy: -395.091 Base-Backbone interact. energy: -0.704 local terms energy: -380.243311 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -117.365 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1275.636475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.636475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.692940 (E_RNA) where: Base-Base interactions energy: -897.973 where: short stacking energy: -386.218 Base-Backbone interact. energy: -0.067 local terms energy: -379.652785 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -66.931 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -118.143 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1264.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.610219 (E_RNA) where: Base-Base interactions energy: -891.503 where: short stacking energy: -365.114 Base-Backbone interact. energy: -1.643 local terms energy: -374.463976 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -70.149 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -52.977 tors. eta vs tors. theta energy: -111.154 Dist. restrs. and SS energy: 3.591 (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: 257 Temperature: 1.050000 Total energy: -1197.073295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.131421 (E_RNA) where: Base-Base interactions energy: -829.372 where: short stacking energy: -356.374 Base-Backbone interact. energy: -1.668 local terms energy: -367.091528 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -54.698 tors. eta vs tors. theta energy: -104.104 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1139.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.822024 (E_RNA) where: Base-Base interactions energy: -795.031 where: short stacking energy: -327.015 Base-Backbone interact. energy: -0.799 local terms energy: -343.992307 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -99.105 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1139.863367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.863367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.578705 (E_RNA) where: Base-Base interactions energy: -808.164 where: short stacking energy: -334.000 Base-Backbone interact. energy: -0.307 local terms energy: -332.107576 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -98.906 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1080.197521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.197521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.823434 (E_RNA) where: Base-Base interactions energy: -755.414 where: short stacking energy: -311.323 Base-Backbone interact. energy: -2.955 local terms energy: -323.454812 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -87.803 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1012.949494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.949494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.314393 (E_RNA) where: Base-Base interactions energy: -715.382 where: short stacking energy: -293.450 Base-Backbone interact. energy: 0.400 local terms energy: -299.331701 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -940.277356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.277356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.205585 (E_RNA) where: Base-Base interactions energy: -669.617 where: short stacking energy: -283.566 Base-Backbone interact. energy: 0.506 local terms energy: -279.095077 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -74.426 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -917.732844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.732844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.443624 (E_RNA) where: Base-Base interactions energy: -647.153 where: short stacking energy: -275.062 Base-Backbone interact. energy: -1.166 local terms energy: -274.124875 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -78.931 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1312.507256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.507256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.871275 (E_RNA) where: Base-Base interactions energy: -940.166 where: short stacking energy: -398.418 Base-Backbone interact. energy: -0.413 local terms energy: -374.292635 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -111.928 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1293.026360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.026360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.110841 (E_RNA) where: Base-Base interactions energy: -895.577 where: short stacking energy: -381.364 Base-Backbone interact. energy: -0.525 local terms energy: -398.008813 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -87.723 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -120.665 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1259.731571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.731571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.710111 (E_RNA) where: Base-Base interactions energy: -882.774 where: short stacking energy: -355.873 Base-Backbone interact. energy: -1.450 local terms energy: -376.486309 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -84.349 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -109.567 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1197.513622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.513622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.071511 (E_RNA) where: Base-Base interactions energy: -833.612 where: short stacking energy: -351.859 Base-Backbone interact. energy: -2.268 local terms energy: -362.191945 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -113.793 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1153.783124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.783124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.799067 (E_RNA) where: Base-Base interactions energy: -797.031 where: short stacking energy: -338.706 Base-Backbone interact. energy: -2.202 local terms energy: -355.566416 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -103.004 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1171.278867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.278867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.240936 (E_RNA) where: Base-Base interactions energy: -820.495 where: short stacking energy: -349.931 Base-Backbone interact. energy: -1.010 local terms energy: -350.735846 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -80.105 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -100.370 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1028.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.873150 (E_RNA) where: Base-Base interactions energy: -729.343 where: short stacking energy: -306.894 Base-Backbone interact. energy: 0.667 local terms energy: -306.197115 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1030.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.223320 (E_RNA) where: Base-Base interactions energy: -730.434 where: short stacking energy: -311.528 Base-Backbone interact. energy: -0.714 local terms energy: -302.075014 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -84.538 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -967.749298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.749298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.234271 (E_RNA) where: Base-Base interactions energy: -681.739 where: short stacking energy: -284.587 Base-Backbone interact. energy: 0.442 local terms energy: -292.936587 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -86.121 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -926.085345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.085345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.665622 (E_RNA) where: Base-Base interactions energy: -662.010 where: short stacking energy: -284.363 Base-Backbone interact. energy: -1.464 local terms energy: -271.191595 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -70.646 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1317.481462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.481462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.799611 (E_RNA) where: Base-Base interactions energy: -929.231 where: short stacking energy: -395.657 Base-Backbone interact. energy: -1.220 local terms energy: -387.349140 where: bonds (distance) C4'-P energy: -61.002 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -83.164 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -112.706 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1283.554759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.554759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.001958 (E_RNA) where: Base-Base interactions energy: -904.584 where: short stacking energy: -384.928 Base-Backbone interact. energy: 1.216 local terms energy: -380.634604 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -73.658 flat angles C4'-P-C4' energy: -82.519 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -114.523 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1282.915202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.915202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.208095 (E_RNA) where: Base-Base interactions energy: -917.106 where: short stacking energy: -375.693 Base-Backbone interact. energy: -0.723 local terms energy: -365.379079 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -71.941 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -115.465 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1152.914407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.914407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.343314 (E_RNA) where: Base-Base interactions energy: -784.158 where: short stacking energy: -351.455 Base-Backbone interact. energy: -1.081 local terms energy: -368.103845 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -102.339 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1151.821455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.264606 (E_RNA) where: Base-Base interactions energy: -796.256 where: short stacking energy: -348.618 Base-Backbone interact. energy: -0.097 local terms energy: -356.912464 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -100.574 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1140.604364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.604364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.483244 (E_RNA) where: Base-Base interactions energy: -770.221 where: short stacking energy: -325.216 Base-Backbone interact. energy: -0.557 local terms energy: -371.705500 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -70.023 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -102.559 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1070.905400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.905400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.557892 (E_RNA) where: Base-Base interactions energy: -752.029 where: short stacking energy: -311.634 Base-Backbone interact. energy: -0.301 local terms energy: -320.227952 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -89.604 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1013.499118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.499118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.416312 (E_RNA) where: Base-Base interactions energy: -700.442 where: short stacking energy: -286.477 Base-Backbone interact. energy: -0.507 local terms energy: -313.467642 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -74.007 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -936.733791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.798546 (E_RNA) where: Base-Base interactions energy: -639.670 where: short stacking energy: -276.270 Base-Backbone interact. energy: -1.492 local terms energy: -303.635958 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -83.029 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -917.470988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.470988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.779073 (E_RNA) where: Base-Base interactions energy: -626.724 where: short stacking energy: -254.750 Base-Backbone interact. energy: -0.878 local terms energy: -297.177555 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1311.737313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.737313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.814011 (E_RNA) where: Base-Base interactions energy: -936.676 where: short stacking energy: -393.362 Base-Backbone interact. energy: -1.805 local terms energy: -374.332174 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -114.473 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1289.785141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.785141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.539043 (E_RNA) where: Base-Base interactions energy: -899.251 where: short stacking energy: -382.167 Base-Backbone interact. energy: -0.894 local terms energy: -390.394557 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -79.761 flat angles P-C4'-P energy: -55.866 tors. eta vs tors. theta energy: -118.421 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1276.494716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.494716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.402767 (E_RNA) where: Base-Base interactions energy: -903.911 where: short stacking energy: -378.185 Base-Backbone interact. energy: -0.407 local terms energy: -373.084961 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -112.196 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1192.475902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.475902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.660070 (E_RNA) where: Base-Base interactions energy: -815.365 where: short stacking energy: -351.425 Base-Backbone interact. energy: -0.815 local terms energy: -377.479788 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -80.888 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -104.198 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1152.251573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.251573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.014015 (E_RNA) where: Base-Base interactions energy: -798.618 where: short stacking energy: -346.195 Base-Backbone interact. energy: -0.447 local terms energy: -353.949555 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -105.076 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1134.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.961373 (E_RNA) where: Base-Base interactions energy: -778.514 where: short stacking energy: -339.667 Base-Backbone interact. energy: -1.297 local terms energy: -355.151096 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -70.583 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -105.127 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1078.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.850667 (E_RNA) where: Base-Base interactions energy: -749.047 where: short stacking energy: -315.506 Base-Backbone interact. energy: 0.017 local terms energy: -331.821160 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -88.765 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1008.203257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.203257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.867556 (E_RNA) where: Base-Base interactions energy: -708.902 where: short stacking energy: -302.016 Base-Backbone interact. energy: -1.075 local terms energy: -298.890921 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -74.334 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -85.435 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -940.762364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.762364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.569369 (E_RNA) where: Base-Base interactions energy: -672.089 where: short stacking energy: -268.085 Base-Backbone interact. energy: -0.333 local terms energy: -275.147758 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -920.572341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.572341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.735924 (E_RNA) where: Base-Base interactions energy: -651.453 where: short stacking energy: -261.401 Base-Backbone interact. energy: -1.491 local terms energy: -275.791216 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. 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: -1321.747087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.747087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.087186 (E_RNA) where: Base-Base interactions energy: -929.406 where: short stacking energy: -387.752 Base-Backbone interact. energy: -0.503 local terms energy: -392.177738 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -84.300 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -117.093 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1273.122698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.122698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.864256 (E_RNA) where: Base-Base interactions energy: -891.450 where: short stacking energy: -386.869 Base-Backbone interact. energy: -1.071 local terms energy: -381.343697 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -111.808 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1271.773081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.773081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.128324 (E_RNA) where: Base-Base interactions energy: -890.564 where: short stacking energy: -379.906 Base-Backbone interact. energy: -0.617 local terms energy: -382.947100 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -117.097 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1168.124060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.124060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.498682 (E_RNA) where: Base-Base interactions energy: -817.917 where: short stacking energy: -352.204 Base-Backbone interact. energy: -1.139 local terms energy: -350.443020 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -102.877 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: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1159.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.985422 (E_RNA) where: Base-Base interactions energy: -812.010 where: short stacking energy: -358.442 Base-Backbone interact. energy: -0.475 local terms energy: -347.500725 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -109.692 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1126.075132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.075132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.810435 (E_RNA) where: Base-Base interactions energy: -785.225 where: short stacking energy: -335.671 Base-Backbone interact. energy: -1.458 local terms energy: -340.127006 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -76.079 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -98.052 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1046.967781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.967781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.957218 (E_RNA) where: Base-Base interactions energy: -736.241 where: short stacking energy: -307.818 Base-Backbone interact. energy: -1.879 local terms energy: -309.837065 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -78.102 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1020.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.970012 (E_RNA) where: Base-Base interactions energy: -715.786 where: short stacking energy: -294.679 Base-Backbone interact. energy: 1.011 local terms energy: -307.195565 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -83.152 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -926.663327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.663327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.842834 (E_RNA) where: Base-Base interactions energy: -647.207 where: short stacking energy: -264.217 Base-Backbone interact. energy: -1.142 local terms energy: -286.493421 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -78.952 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: 261 Temperature: 1.350000 Total energy: -922.095985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.095985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.347725 (E_RNA) where: Base-Base interactions energy: -654.593 where: short stacking energy: -271.058 Base-Backbone interact. energy: 1.608 local terms energy: -278.362615 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1311.247157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.563966 (E_RNA) where: Base-Base interactions energy: -911.680 where: short stacking energy: -376.283 Base-Backbone interact. energy: -0.979 local terms energy: -399.904942 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -78.321 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -58.634 tors. eta vs tors. theta energy: -118.987 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1279.997464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.997464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.830619 (E_RNA) where: Base-Base interactions energy: -897.684 where: short stacking energy: -385.985 Base-Backbone interact. energy: -0.899 local terms energy: -382.246860 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -113.763 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1282.473060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.473060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.395514 (E_RNA) where: Base-Base interactions energy: -903.054 where: short stacking energy: -380.554 Base-Backbone interact. energy: 2.013 local terms energy: -385.354828 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -67.857 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -120.075 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1168.265561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.265561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.507295 (E_RNA) where: Base-Base interactions energy: -804.099 where: short stacking energy: -328.391 Base-Backbone interact. energy: 0.900 local terms energy: -366.308828 where: bonds (distance) C4'-P energy: -66.484 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -89.916 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1168.025870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.025870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.425396 (E_RNA) where: Base-Base interactions energy: -829.417 where: short stacking energy: -348.623 Base-Backbone interact. energy: -0.044 local terms energy: -338.964201 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -78.620 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -103.601 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1094.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.329343 (E_RNA) where: Base-Base interactions energy: -760.629 where: short stacking energy: -327.056 Base-Backbone interact. energy: -0.298 local terms energy: -334.402552 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -95.508 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1032.845316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.845316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.115048 (E_RNA) where: Base-Base interactions energy: -719.311 where: short stacking energy: -309.198 Base-Backbone interact. energy: -2.287 local terms energy: -314.517034 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1010.317923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.317923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.111555 (E_RNA) where: Base-Base interactions energy: -722.197 where: short stacking energy: -309.989 Base-Backbone interact. energy: -0.944 local terms energy: -287.970507 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -967.008356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.008356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.035894 (E_RNA) where: Base-Base interactions energy: -666.762 where: short stacking energy: -273.516 Base-Backbone interact. energy: -1.016 local terms energy: -303.257753 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -81.850 Dist. restrs. and SS energy: 4.028 (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: 262 Temperature: 1.350000 Total energy: -886.883354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.883354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.534821 (E_RNA) where: Base-Base interactions energy: -602.941 where: short stacking energy: -261.555 Base-Backbone interact. energy: -1.552 local terms energy: -292.041692 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1322.520390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.520390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.170088 (E_RNA) where: Base-Base interactions energy: -928.348 where: short stacking energy: -390.520 Base-Backbone interact. energy: -1.578 local terms energy: -393.244346 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -117.344 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1303.043919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.043919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.928512 (E_RNA) where: Base-Base interactions energy: -925.014 where: short stacking energy: -402.940 Base-Backbone interact. energy: -0.465 local terms energy: -381.450021 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -119.212 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1252.059786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.059786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.326943 (E_RNA) where: Base-Base interactions energy: -883.664 where: short stacking energy: -364.325 Base-Backbone interact. energy: -1.328 local terms energy: -368.335701 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1155.851136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.851136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.567794 (E_RNA) where: Base-Base interactions energy: -785.611 where: short stacking energy: -333.953 Base-Backbone interact. energy: 1.516 local terms energy: -372.472970 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -74.403 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -58.614 tors. eta vs tors. theta energy: -100.360 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1163.837565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.837565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.547394 (E_RNA) where: Base-Base interactions energy: -821.231 where: short stacking energy: -340.970 Base-Backbone interact. energy: -0.321 local terms energy: -342.995063 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -102.070 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1117.830616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.830616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.565240 (E_RNA) where: Base-Base interactions energy: -769.649 where: short stacking energy: -350.049 Base-Backbone interact. energy: -0.255 local terms energy: -348.661216 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -107.310 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1071.774290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.774290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.641114 (E_RNA) where: Base-Base interactions energy: -761.594 where: short stacking energy: -307.800 Base-Backbone interact. energy: -2.006 local terms energy: -311.040695 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -86.009 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: 263 Temperature: 1.250000 Total energy: -1009.259469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.259469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.342923 (E_RNA) where: Base-Base interactions energy: -695.277 where: short stacking energy: -283.107 Base-Backbone interact. energy: 1.191 local terms energy: -319.256547 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -72.065 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -84.345 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -972.279665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.279665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.146816 (E_RNA) where: Base-Base interactions energy: -675.933 where: short stacking energy: -278.822 Base-Backbone interact. energy: -1.813 local terms energy: -296.400861 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -897.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.552142 (E_RNA) where: Base-Base interactions energy: -624.696 where: short stacking energy: -250.333 Base-Backbone interact. energy: -1.441 local terms energy: -275.414882 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1323.975490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.014330 (E_RNA) where: Base-Base interactions energy: -938.505 where: short stacking energy: -387.441 Base-Backbone interact. energy: -0.100 local terms energy: -386.408945 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -84.610 flat angles P-C4'-P energy: -56.815 tors. eta vs tors. theta energy: -119.179 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1279.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.869526 (E_RNA) where: Base-Base interactions energy: -891.464 where: short stacking energy: -374.479 Base-Backbone interact. energy: -1.336 local terms energy: -390.070034 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -117.790 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: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1265.506698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.506698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.116057 (E_RNA) where: Base-Base interactions energy: -909.905 where: short stacking energy: -374.996 Base-Backbone interact. energy: -0.111 local terms energy: -356.099977 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -80.441 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -107.101 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1172.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.464998 (E_RNA) where: Base-Base interactions energy: -821.077 where: short stacking energy: -361.573 Base-Backbone interact. energy: -0.770 local terms energy: -351.617362 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -112.944 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1164.063230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.063230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.784525 (E_RNA) where: Base-Base interactions energy: -810.931 where: short stacking energy: -348.475 Base-Backbone interact. energy: -1.203 local terms energy: -352.650214 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -100.962 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1120.731331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.731331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.407636 (E_RNA) where: Base-Base interactions energy: -777.339 where: short stacking energy: -313.939 Base-Backbone interact. energy: -0.178 local terms energy: -343.890709 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -93.996 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1042.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.030447 (E_RNA) where: Base-Base interactions energy: -739.622 where: short stacking energy: -285.052 Base-Backbone interact. energy: -0.602 local terms energy: -302.805927 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1009.595480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.595480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.341852 (E_RNA) where: Base-Base interactions energy: -729.076 where: short stacking energy: -303.270 Base-Backbone interact. energy: 2.791 local terms energy: -285.056223 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -76.520 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -989.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.709714 (E_RNA) where: Base-Base interactions energy: -694.300 where: short stacking energy: -298.686 Base-Backbone interact. energy: -3.898 local terms energy: -294.512567 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -944.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.645442 (E_RNA) where: Base-Base interactions energy: -664.760 where: short stacking energy: -281.835 Base-Backbone interact. energy: 0.572 local terms energy: -284.458228 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -77.174 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1330.439085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.439085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.750896 (E_RNA) where: Base-Base interactions energy: -944.599 where: short stacking energy: -391.208 Base-Backbone interact. energy: -1.459 local terms energy: -385.692984 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -69.297 flat angles C4'-P-C4' energy: -80.454 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -116.067 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1278.916504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.916504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.022138 (E_RNA) where: Base-Base interactions energy: -908.170 where: short stacking energy: -380.181 Base-Backbone interact. energy: -0.582 local terms energy: -372.269768 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -81.402 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -118.095 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1259.915016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.915016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.366137 (E_RNA) where: Base-Base interactions energy: -895.168 where: short stacking energy: -366.305 Base-Backbone interact. energy: 1.234 local terms energy: -366.432237 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -76.533 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -112.726 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1160.608410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.608410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.797649 (E_RNA) where: Base-Base interactions energy: -802.302 where: short stacking energy: -344.515 Base-Backbone interact. energy: -0.921 local terms energy: -358.575135 where: bonds (distance) C4'-P energy: -67.293 bonds (distance) P-C4' energy: -66.068 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -50.243 tors. eta vs tors. theta energy: -98.304 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1134.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.957221 (E_RNA) where: Base-Base interactions energy: -800.340 where: short stacking energy: -347.938 Base-Backbone interact. energy: -0.297 local terms energy: -334.320197 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -77.246 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -100.160 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1097.472962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.472962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.227528 (E_RNA) where: Base-Base interactions energy: -776.274 where: short stacking energy: -324.182 Base-Backbone interact. energy: -0.430 local terms energy: -321.523764 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -92.842 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1031.144023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.144023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.807729 (E_RNA) where: Base-Base interactions energy: -724.511 where: short stacking energy: -305.960 Base-Backbone interact. energy: -1.411 local terms energy: -308.886142 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -91.415 Dist. restrs. and SS energy: 3.664 (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: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1009.161825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.161825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.914053 (E_RNA) where: Base-Base interactions energy: -692.601 where: short stacking energy: -291.163 Base-Backbone interact. energy: -1.383 local terms energy: -316.930707 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -986.292037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.292037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.464468 (E_RNA) where: Base-Base interactions energy: -694.179 where: short stacking energy: -279.425 Base-Backbone interact. energy: -2.631 local terms energy: -290.654074 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -78.469 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -907.039688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.039688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.128762 (E_RNA) where: Base-Base interactions energy: -631.057 where: short stacking energy: -273.572 Base-Backbone interact. energy: -1.270 local terms energy: -285.801805 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1303.959460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.304726 (E_RNA) where: Base-Base interactions energy: -925.504 where: short stacking energy: -393.408 Base-Backbone interact. energy: -0.726 local terms energy: -379.074539 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -82.565 flat angles P-C4'-P energy: -49.353 tors. eta vs tors. theta energy: -117.154 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1295.026852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.559806 (E_RNA) where: Base-Base interactions energy: -929.210 where: short stacking energy: -386.209 Base-Backbone interact. energy: -1.103 local terms energy: -365.247393 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -75.431 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -110.507 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1263.471922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.471922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.972412 (E_RNA) where: Base-Base interactions energy: -899.003 where: short stacking energy: -369.350 Base-Backbone interact. energy: 1.162 local terms energy: -366.132342 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -112.011 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1184.977522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.977522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.727891 (E_RNA) where: Base-Base interactions energy: -820.364 where: short stacking energy: -346.993 Base-Backbone interact. energy: -0.336 local terms energy: -365.027795 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -110.855 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1143.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.993975 (E_RNA) where: Base-Base interactions energy: -813.585 where: short stacking energy: -336.893 Base-Backbone interact. energy: -0.897 local terms energy: -329.511877 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1139.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.843135 (E_RNA) where: Base-Base interactions energy: -796.852 where: short stacking energy: -345.181 Base-Backbone interact. energy: 0.364 local terms energy: -343.355121 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -50.023 tors. eta vs tors. theta energy: -100.125 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1013.708361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.708361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.728276 (E_RNA) where: Base-Base interactions energy: -721.872 where: short stacking energy: -322.720 Base-Backbone interact. energy: 2.634 local terms energy: -297.490663 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -82.820 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1026.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.903034 (E_RNA) where: Base-Base interactions energy: -718.943 where: short stacking energy: -289.028 Base-Backbone interact. energy: -1.934 local terms energy: -307.026743 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -979.765106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.765106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.732058 (E_RNA) where: Base-Base interactions energy: -703.422 where: short stacking energy: -288.908 Base-Backbone interact. energy: -1.347 local terms energy: -277.963122 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -907.034048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.034048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.398810 (E_RNA) where: Base-Base interactions energy: -660.453 where: short stacking energy: -287.358 Base-Backbone interact. energy: 2.492 local terms energy: -253.438193 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -77.073 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1321.552655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.552655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.462216 (E_RNA) where: Base-Base interactions energy: -912.034 where: short stacking energy: -387.854 Base-Backbone interact. energy: -0.887 local terms energy: -409.541635 where: bonds (distance) C4'-P energy: -75.077 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -62.988 tors. eta vs tors. theta energy: -118.953 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1298.972007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.520550 (E_RNA) where: Base-Base interactions energy: -911.608 where: short stacking energy: -375.326 Base-Backbone interact. energy: -0.076 local terms energy: -387.837103 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -56.047 tors. eta vs tors. theta energy: -116.239 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1259.875310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.875310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.945493 (E_RNA) where: Base-Base interactions energy: -886.518 where: short stacking energy: -354.190 Base-Backbone interact. energy: 0.007 local terms energy: -374.434407 where: bonds (distance) C4'-P energy: -71.806 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -75.710 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -105.988 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1175.733649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.733649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.159835 (E_RNA) where: Base-Base interactions energy: -826.115 where: short stacking energy: -345.047 Base-Backbone interact. energy: -3.348 local terms energy: -346.696832 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -66.038 flat angles C4'-P-C4' energy: -71.700 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -95.050 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1172.306640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.306640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.916317 (E_RNA) where: Base-Base interactions energy: -813.212 where: short stacking energy: -341.201 Base-Backbone interact. energy: -1.058 local terms energy: -358.646966 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -77.192 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -97.022 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1132.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.243878 (E_RNA) where: Base-Base interactions energy: -788.458 where: short stacking energy: -334.374 Base-Backbone interact. energy: -1.224 local terms energy: -343.562111 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -101.030 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1022.012751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.012751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.150620 (E_RNA) where: Base-Base interactions energy: -702.148 where: short stacking energy: -301.536 Base-Backbone interact. energy: -1.971 local terms energy: -324.032058 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1011.723310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.723310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.365009 (E_RNA) where: Base-Base interactions energy: -708.875 where: short stacking energy: -289.695 Base-Backbone interact. energy: 0.780 local terms energy: -308.270412 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -65.212 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -77.436 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -999.089351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.089351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.718508 (E_RNA) where: Base-Base interactions energy: -698.839 where: short stacking energy: -294.577 Base-Backbone interact. energy: 2.432 local terms energy: -308.311830 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -914.425359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.425359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.954191 (E_RNA) where: Base-Base interactions energy: -628.189 where: short stacking energy: -268.005 Base-Backbone interact. energy: -0.605 local terms energy: -291.160016 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -74.576 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1315.609766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.129976 (E_RNA) where: Base-Base interactions energy: -931.207 where: short stacking energy: -389.182 Base-Backbone interact. energy: 4.574 local terms energy: -390.496614 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -117.149 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1304.430556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.430556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.344306 (E_RNA) where: Base-Base interactions energy: -913.667 where: short stacking energy: -384.616 Base-Backbone interact. energy: -1.432 local terms energy: -390.245686 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -80.255 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -114.950 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1250.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.379275 (E_RNA) where: Base-Base interactions energy: -877.815 where: short stacking energy: -370.449 Base-Backbone interact. energy: -0.547 local terms energy: -373.017479 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -60.607 tors. eta vs tors. theta energy: -113.469 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1169.716928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.716928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.971693 (E_RNA) where: Base-Base interactions energy: -804.309 where: short stacking energy: -360.274 Base-Backbone interact. energy: -0.868 local terms energy: -365.794862 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -113.203 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1197.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.984977 (E_RNA) where: Base-Base interactions energy: -842.400 where: short stacking energy: -356.482 Base-Backbone interact. energy: -0.355 local terms energy: -355.230433 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -53.205 tors. eta vs tors. theta energy: -103.939 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1116.885544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.885544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.890856 (E_RNA) where: Base-Base interactions energy: -780.911 where: short stacking energy: -345.601 Base-Backbone interact. energy: -1.586 local terms energy: -335.394005 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -99.323 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1085.446894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.446894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.745911 (E_RNA) where: Base-Base interactions energy: -769.221 where: short stacking energy: -309.290 Base-Backbone interact. energy: -2.496 local terms energy: -316.029528 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -990.830464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.830464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.291384 (E_RNA) where: Base-Base interactions energy: -681.866 where: short stacking energy: -282.655 Base-Backbone interact. energy: 1.228 local terms energy: -314.653879 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -79.831 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -999.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.271177 (E_RNA) where: Base-Base interactions energy: -694.628 where: short stacking energy: -299.041 Base-Backbone interact. energy: -2.476 local terms energy: -305.167679 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -85.747 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -893.095902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.095902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.671149 (E_RNA) where: Base-Base interactions energy: -621.241 where: short stacking energy: -261.276 Base-Backbone interact. energy: -1.175 local terms energy: -286.255379 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 15.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1301.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.297649 (E_RNA) where: Base-Base interactions energy: -902.537 where: short stacking energy: -369.341 Base-Backbone interact. energy: -0.924 local terms energy: -398.837211 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -71.890 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -111.248 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1287.000242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.000242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.182239 (E_RNA) where: Base-Base interactions energy: -910.193 where: short stacking energy: -371.101 Base-Backbone interact. energy: 2.352 local terms energy: -379.340604 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -72.436 flat angles C4'-P-C4' energy: -73.184 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1235.477815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.477815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.160708 (E_RNA) where: Base-Base interactions energy: -862.539 where: short stacking energy: -368.620 Base-Backbone interact. energy: -1.421 local terms energy: -372.200412 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -79.432 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -112.731 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1207.683670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.165958 (E_RNA) where: Base-Base interactions energy: -866.121 where: short stacking energy: -370.570 Base-Backbone interact. energy: 2.838 local terms energy: -344.882875 where: bonds (distance) C4'-P energy: -63.656 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -108.055 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1184.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.751978 (E_RNA) where: Base-Base interactions energy: -824.963 where: short stacking energy: -359.392 Base-Backbone interact. energy: -1.266 local terms energy: -359.523050 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -105.994 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1124.514272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.514272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.419050 (E_RNA) where: Base-Base interactions energy: -783.533 where: short stacking energy: -331.131 Base-Backbone interact. energy: -1.655 local terms energy: -340.231376 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -99.174 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1062.182894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.182894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.154337 (E_RNA) where: Base-Base interactions energy: -752.860 where: short stacking energy: -315.037 Base-Backbone interact. energy: 1.233 local terms energy: -311.527246 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -84.569 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -986.849267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.849267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.222977 (E_RNA) where: Base-Base interactions energy: -696.519 where: short stacking energy: -306.686 Base-Backbone interact. energy: -2.013 local terms energy: -292.691741 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -979.263022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.263022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.221462 (E_RNA) where: Base-Base interactions energy: -700.081 where: short stacking energy: -292.333 Base-Backbone interact. energy: 0.068 local terms energy: -281.208974 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -86.173 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -897.163148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.163148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.383358 (E_RNA) where: Base-Base interactions energy: -633.696 where: short stacking energy: -265.127 Base-Backbone interact. energy: -0.864 local terms energy: -271.823102 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1312.246856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.246856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.489191 (E_RNA) where: Base-Base interactions energy: -903.548 where: short stacking energy: -389.516 Base-Backbone interact. energy: -0.162 local terms energy: -408.778753 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -80.934 flat angles C4'-P-C4' energy: -85.138 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -119.481 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1283.786239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.786239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.688886 (E_RNA) where: Base-Base interactions energy: -905.569 where: short stacking energy: -374.277 Base-Backbone interact. energy: -1.653 local terms energy: -377.467011 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -82.371 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -112.643 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1219.908958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.908958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.215664 (E_RNA) where: Base-Base interactions energy: -856.034 where: short stacking energy: -372.046 Base-Backbone interact. energy: -0.218 local terms energy: -364.963842 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -103.416 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1226.002623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.002623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.719260 (E_RNA) where: Base-Base interactions energy: -859.078 where: short stacking energy: -368.233 Base-Backbone interact. energy: 1.635 local terms energy: -369.276994 where: bonds (distance) C4'-P energy: -77.873 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -106.115 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1163.997212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.997212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.720253 (E_RNA) where: Base-Base interactions energy: -796.985 where: short stacking energy: -340.944 Base-Backbone interact. energy: -0.911 local terms energy: -366.824698 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -102.649 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1113.580174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.580174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.275964 (E_RNA) where: Base-Base interactions energy: -766.629 where: short stacking energy: -328.505 Base-Backbone interact. energy: -0.656 local terms energy: -348.990700 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -101.666 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1055.263968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.263968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.580917 (E_RNA) where: Base-Base interactions energy: -741.333 where: short stacking energy: -305.764 Base-Backbone interact. energy: -0.211 local terms energy: -315.036850 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -91.164 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -991.651670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.651670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.360231 (E_RNA) where: Base-Base interactions energy: -711.976 where: short stacking energy: -289.117 Base-Backbone interact. energy: 6.268 local terms energy: -289.652062 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -935.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.639779 (E_RNA) where: Base-Base interactions energy: -624.638 where: short stacking energy: -263.445 Base-Backbone interact. energy: 1.280 local terms energy: -318.282168 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -64.437 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -965.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.329335 (E_RNA) where: Base-Base interactions energy: -674.788 where: short stacking energy: -278.519 Base-Backbone interact. energy: -0.493 local terms energy: -294.048271 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -75.187 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: 271 Temperature: 0.900000 Total energy: -1321.655195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.977560 (E_RNA) where: Base-Base interactions energy: -916.719 where: short stacking energy: -377.876 Base-Backbone interact. energy: -2.728 local terms energy: -402.530435 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -56.085 tors. eta vs tors. theta energy: -118.298 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1286.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.277369 (E_RNA) where: Base-Base interactions energy: -896.239 where: short stacking energy: -361.614 Base-Backbone interact. energy: -3.773 local terms energy: -387.265297 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -108.557 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1226.487250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.487250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.627065 (E_RNA) where: Base-Base interactions energy: -848.330 where: short stacking energy: -374.088 Base-Backbone interact. energy: -1.089 local terms energy: -378.207433 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -113.800 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1229.221999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.221999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.672258 (E_RNA) where: Base-Base interactions energy: -880.755 where: short stacking energy: -368.538 Base-Backbone interact. energy: -0.821 local terms energy: -349.096008 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -112.614 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1159.941734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.941734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.247434 (E_RNA) where: Base-Base interactions energy: -808.268 where: short stacking energy: -330.379 Base-Backbone interact. energy: -2.153 local terms energy: -350.826414 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -100.247 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1132.979101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.979101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.754852 (E_RNA) where: Base-Base interactions energy: -794.853 where: short stacking energy: -342.872 Base-Backbone interact. energy: 0.107 local terms energy: -339.008172 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -99.669 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1032.679937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.679937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.853957 (E_RNA) where: Base-Base interactions energy: -718.282 where: short stacking energy: -299.828 Base-Backbone interact. energy: -0.922 local terms energy: -314.649499 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -80.075 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -957.738841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.738841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.322259 (E_RNA) where: Base-Base interactions energy: -657.784 where: short stacking energy: -281.811 Base-Backbone interact. energy: -1.466 local terms energy: -305.071730 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -79.084 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -944.839908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.839908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.969863 (E_RNA) where: Base-Base interactions energy: -658.670 where: short stacking energy: -264.551 Base-Backbone interact. energy: 0.452 local terms energy: -291.752261 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -972.338236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.338236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.936408 (E_RNA) where: Base-Base interactions energy: -706.201 where: short stacking energy: -289.939 Base-Backbone interact. energy: 2.795 local terms energy: -272.530707 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1330.765940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.765940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.155074 (E_RNA) where: Base-Base interactions energy: -928.557 where: short stacking energy: -388.724 Base-Backbone interact. energy: -0.843 local terms energy: -401.754837 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -76.825 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1308.363942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.363942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.182762 (E_RNA) where: Base-Base interactions energy: -906.793 where: short stacking energy: -373.441 Base-Backbone interact. energy: -0.527 local terms energy: -401.863174 where: bonds (distance) C4'-P energy: -75.483 bonds (distance) P-C4' energy: -71.369 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -59.461 tors. eta vs tors. theta energy: -114.832 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1269.327842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.327842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.898399 (E_RNA) where: Base-Base interactions energy: -887.400 where: short stacking energy: -371.982 Base-Backbone interact. energy: -1.957 local terms energy: -380.541487 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -77.402 flat angles P-C4'-P energy: -52.004 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1199.658248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.658248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.016317 (E_RNA) where: Base-Base interactions energy: -832.754 where: short stacking energy: -361.069 Base-Backbone interact. energy: -0.832 local terms energy: -366.430660 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -77.912 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -107.357 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1146.521567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.521567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.426065 (E_RNA) where: Base-Base interactions energy: -802.076 where: short stacking energy: -330.306 Base-Backbone interact. energy: 1.162 local terms energy: -346.512187 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -98.233 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1136.279774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.306435 (E_RNA) where: Base-Base interactions energy: -796.495 where: short stacking energy: -335.858 Base-Backbone interact. energy: -1.449 local terms energy: -339.362225 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -102.456 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1056.071278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.071278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.449747 (E_RNA) where: Base-Base interactions energy: -740.552 where: short stacking energy: -302.873 Base-Backbone interact. energy: -0.000 local terms energy: -316.897586 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -65.797 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -82.927 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -950.763463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.763463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.700286 (E_RNA) where: Base-Base interactions energy: -684.458 where: short stacking energy: -287.214 Base-Backbone interact. energy: -1.268 local terms energy: -270.973802 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1000.758084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.758084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.181581 (E_RNA) where: Base-Base interactions energy: -712.212 where: short stacking energy: -288.057 Base-Backbone interact. energy: -0.391 local terms energy: -289.578548 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -85.025 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -948.865249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.865249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.431013 (E_RNA) where: Base-Base interactions energy: -684.412 where: short stacking energy: -264.447 Base-Backbone interact. energy: 3.335 local terms energy: -270.354073 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -71.430 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1303.951232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.951232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.997486 (E_RNA) where: Base-Base interactions energy: -935.365 where: short stacking energy: -382.369 Base-Backbone interact. energy: -2.584 local terms energy: -368.048643 where: bonds (distance) C4'-P energy: -69.061 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -111.122 Dist. restrs. and SS energy: 2.046 (S_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: 273 Temperature: 0.950000 Total energy: -1301.256825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.256825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.805156 (E_RNA) where: Base-Base interactions energy: -928.181 where: short stacking energy: -382.282 Base-Backbone interact. energy: -1.593 local terms energy: -372.030268 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -113.394 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1274.657473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.657473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.565738 (E_RNA) where: Base-Base interactions energy: -881.975 where: short stacking energy: -370.134 Base-Backbone interact. energy: -1.125 local terms energy: -392.465138 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -82.895 flat angles P-C4'-P energy: -61.878 tors. eta vs tors. theta energy: -115.011 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1204.424208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.424208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.916231 (E_RNA) where: Base-Base interactions energy: -847.236 where: short stacking energy: -359.606 Base-Backbone interact. energy: -0.669 local terms energy: -357.011085 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -108.335 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1150.706177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.706177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.316598 (E_RNA) where: Base-Base interactions energy: -801.081 where: short stacking energy: -351.488 Base-Backbone interact. energy: -1.624 local terms energy: -348.611620 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -79.372 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -101.904 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1142.301368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.301368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.160067 (E_RNA) where: Base-Base interactions energy: -792.216 where: short stacking energy: -339.428 Base-Backbone interact. energy: -1.162 local terms energy: -349.782126 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -108.462 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1038.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.117574 (E_RNA) where: Base-Base interactions energy: -723.058 where: short stacking energy: -308.988 Base-Backbone interact. energy: -2.005 local terms energy: -314.054495 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -933.323000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.323000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.062232 (E_RNA) where: Base-Base interactions energy: -674.252 where: short stacking energy: -274.107 Base-Backbone interact. energy: 1.246 local terms energy: -265.056647 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -990.024511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.024511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.497549 (E_RNA) where: Base-Base interactions energy: -680.780 where: short stacking energy: -281.471 Base-Backbone interact. energy: -1.463 local terms energy: -310.254603 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -79.528 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -920.748215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.748215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.524817 (E_RNA) where: Base-Base interactions energy: -650.744 where: short stacking energy: -257.394 Base-Backbone interact. energy: -0.460 local terms energy: -274.320863 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1313.417034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.417034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.111112 (E_RNA) where: Base-Base interactions energy: -917.861 where: short stacking energy: -377.734 Base-Backbone interact. energy: 1.243 local terms energy: -397.492891 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -116.802 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1288.813107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.813107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.249477 (E_RNA) where: Base-Base interactions energy: -910.298 where: short stacking energy: -375.121 Base-Backbone interact. energy: -0.972 local terms energy: -378.979809 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -79.261 flat angles P-C4'-P energy: -58.648 tors. eta vs tors. theta energy: -108.812 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1274.666817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.666817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.948232 (E_RNA) where: Base-Base interactions energy: -911.416 where: short stacking energy: -376.657 Base-Backbone interact. energy: -1.300 local terms energy: -363.232177 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -113.320 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1161.192215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.683846 (E_RNA) where: Base-Base interactions energy: -805.555 where: short stacking energy: -334.719 Base-Backbone interact. energy: -0.369 local terms energy: -355.759680 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -105.045 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1142.242391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.242391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.290234 (E_RNA) where: Base-Base interactions energy: -785.345 where: short stacking energy: -333.428 Base-Backbone interact. energy: 2.026 local terms energy: -359.971850 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -101.151 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1155.122425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.122425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.534252 (E_RNA) where: Base-Base interactions energy: -813.601 where: short stacking energy: -356.240 Base-Backbone interact. energy: -0.824 local terms energy: -342.109485 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -50.163 tors. eta vs tors. theta energy: -99.367 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1064.579587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.579587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.192959 (E_RNA) where: Base-Base interactions energy: -736.722 where: short stacking energy: -305.121 Base-Backbone interact. energy: 2.299 local terms energy: -331.769676 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -82.823 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -925.869753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.869753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.992535 (E_RNA) where: Base-Base interactions energy: -645.127 where: short stacking energy: -265.269 Base-Backbone interact. energy: -1.591 local terms energy: -284.274114 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -994.814245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.814245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.713860 (E_RNA) where: Base-Base interactions energy: -691.012 where: short stacking energy: -288.758 Base-Backbone interact. energy: -0.823 local terms energy: -308.878309 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -83.446 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -954.073548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.358162 (E_RNA) where: Base-Base interactions energy: -655.413 where: short stacking energy: -269.477 Base-Backbone interact. energy: -0.859 local terms energy: -302.086269 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -76.831 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1332.501338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.501338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.333785 (E_RNA) where: Base-Base interactions energy: -945.447 where: short stacking energy: -384.604 Base-Backbone interact. energy: -1.856 local terms energy: -386.029920 where: bonds (distance) C4'-P energy: -65.521 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -62.272 tors. eta vs tors. theta energy: -114.157 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1296.851335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.851335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.772234 (E_RNA) where: Base-Base interactions energy: -918.354 where: short stacking energy: -378.064 Base-Backbone interact. energy: -0.440 local terms energy: -378.978353 where: bonds (distance) C4'-P energy: -64.573 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -79.872 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -114.159 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1276.553989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.553989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.179132 (E_RNA) where: Base-Base interactions energy: -917.011 where: short stacking energy: -367.237 Base-Backbone interact. energy: 0.503 local terms energy: -360.670975 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -106.527 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1196.544639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.544639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.450207 (E_RNA) where: Base-Base interactions energy: -834.343 where: short stacking energy: -359.675 Base-Backbone interact. energy: -4.954 local terms energy: -358.152921 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -63.838 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -51.169 tors. eta vs tors. theta energy: -105.967 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1170.898380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.898380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.176295 (E_RNA) where: Base-Base interactions energy: -817.871 where: short stacking energy: -356.370 Base-Backbone interact. energy: 1.007 local terms energy: -355.312681 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -102.868 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1142.802061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.802061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.428605 (E_RNA) where: Base-Base interactions energy: -798.735 where: short stacking energy: -345.071 Base-Backbone interact. energy: -1.410 local terms energy: -343.283748 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -68.294 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -109.300 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1040.428057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.428057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.679886 (E_RNA) where: Base-Base interactions energy: -705.257 where: short stacking energy: -284.037 Base-Backbone interact. energy: -3.747 local terms energy: -332.675810 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -78.793 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1045.734627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.734627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.879217 (E_RNA) where: Base-Base interactions energy: -735.675 where: short stacking energy: -311.796 Base-Backbone interact. energy: 1.372 local terms energy: -312.576451 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -902.437678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.437678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.252505 (E_RNA) where: Base-Base interactions energy: -631.481 where: short stacking energy: -252.303 Base-Backbone interact. energy: 1.719 local terms energy: -286.490596 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: 13.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -896.301156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.301156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.495342 (E_RNA) where: Base-Base interactions energy: -634.533 where: short stacking energy: -251.508 Base-Backbone interact. energy: 2.564 local terms energy: -265.525864 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1315.239829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.239829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.012946 (E_RNA) where: Base-Base interactions energy: -915.037 where: short stacking energy: -382.649 Base-Backbone interact. energy: 1.199 local terms energy: -402.175239 where: bonds (distance) C4'-P energy: -68.916 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -83.839 flat angles P-C4'-P energy: -55.760 tors. eta vs tors. theta energy: -118.870 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1307.390457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.390457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.338139 (E_RNA) where: Base-Base interactions energy: -916.431 where: short stacking energy: -393.173 Base-Backbone interact. energy: 0.251 local terms energy: -392.157717 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -58.221 tors. eta vs tors. theta energy: -112.161 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1277.277927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.277927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.143401 (E_RNA) where: Base-Base interactions energy: -921.043 where: short stacking energy: -371.466 Base-Backbone interact. energy: -0.663 local terms energy: -356.437819 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -107.240 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1180.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.276672 (E_RNA) where: Base-Base interactions energy: -827.504 where: short stacking energy: -340.260 Base-Backbone interact. energy: -0.478 local terms energy: -353.294326 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -104.963 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1188.039352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.039352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.584548 (E_RNA) where: Base-Base interactions energy: -827.193 where: short stacking energy: -348.765 Base-Backbone interact. energy: -1.331 local terms energy: -360.060245 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1160.262547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.262547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.802340 (E_RNA) where: Base-Base interactions energy: -820.472 where: short stacking energy: -355.604 Base-Backbone interact. energy: 0.479 local terms energy: -340.809564 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -107.707 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1055.018066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.018066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.678460 (E_RNA) where: Base-Base interactions energy: -718.337 where: short stacking energy: -301.414 Base-Backbone interact. energy: -1.275 local terms energy: -337.065593 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -74.492 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -988.316048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.316048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.778328 (E_RNA) where: Base-Base interactions energy: -694.824 where: short stacking energy: -284.056 Base-Backbone interact. energy: 0.325 local terms energy: -296.279088 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -81.497 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -989.877962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.519435 (E_RNA) where: Base-Base interactions energy: -703.475 where: short stacking energy: -311.805 Base-Backbone interact. energy: 2.355 local terms energy: -292.399913 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -82.567 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -881.865125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.865125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.358090 (E_RNA) where: Base-Base interactions energy: -609.997 where: short stacking energy: -247.549 Base-Backbone interact. energy: -1.108 local terms energy: -277.252733 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: 6.493 (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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1322.268033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.875313 (E_RNA) where: Base-Base interactions energy: -927.938 where: short stacking energy: -379.819 Base-Backbone interact. energy: -0.673 local terms energy: -394.264345 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -82.245 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -112.913 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1290.405649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.405649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.279539 (E_RNA) where: Base-Base interactions energy: -936.921 where: short stacking energy: -386.129 Base-Backbone interact. energy: -2.474 local terms energy: -352.885275 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -77.833 flat angles P-C4'-P energy: -54.663 tors. eta vs tors. theta energy: -103.964 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1290.355350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.355350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.005136 (E_RNA) where: Base-Base interactions energy: -904.173 where: short stacking energy: -372.223 Base-Backbone interact. energy: -1.284 local terms energy: -385.548959 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -117.417 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1197.605231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.605231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.820128 (E_RNA) where: Base-Base interactions energy: -835.590 where: short stacking energy: -348.475 Base-Backbone interact. energy: -0.595 local terms energy: -362.634979 where: bonds (distance) C4'-P energy: -67.401 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -106.081 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1177.362423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.362423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.553503 (E_RNA) where: Base-Base interactions energy: -820.964 where: short stacking energy: -340.233 Base-Backbone interact. energy: -2.971 local terms energy: -355.618401 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -80.924 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -101.308 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1158.069418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.069418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.120264 (E_RNA) where: Base-Base interactions energy: -817.729 where: short stacking energy: -333.140 Base-Backbone interact. energy: -1.142 local terms energy: -340.249524 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -101.536 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1057.751621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.751621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.196326 (E_RNA) where: Base-Base interactions energy: -752.813 where: short stacking energy: -314.966 Base-Backbone interact. energy: -0.554 local terms energy: -305.828803 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -90.834 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -996.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.330932 (E_RNA) where: Base-Base interactions energy: -716.182 where: short stacking energy: -294.088 Base-Backbone interact. energy: -0.804 local terms energy: -289.344904 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 10.154 (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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -997.697496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.697496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.698442 (E_RNA) where: Base-Base interactions energy: -714.328 where: short stacking energy: -307.621 Base-Backbone interact. energy: 8.114 local terms energy: -292.484056 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -82.475 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -844.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.220872 (E_RNA) where: Base-Base interactions energy: -584.983 where: short stacking energy: -252.012 Base-Backbone interact. energy: -2.561 local terms energy: -266.676696 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1316.064898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.064898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.672394 (E_RNA) where: Base-Base interactions energy: -933.641 where: short stacking energy: -390.746 Base-Backbone interact. energy: 0.175 local terms energy: -383.206578 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -116.090 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1317.210621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.210621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.073620 (E_RNA) where: Base-Base interactions energy: -920.991 where: short stacking energy: -383.908 Base-Backbone interact. energy: -1.547 local terms energy: -395.535679 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -115.407 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: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1297.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.337963 (E_RNA) where: Base-Base interactions energy: -904.262 where: short stacking energy: -384.031 Base-Backbone interact. energy: -1.910 local terms energy: -392.166369 where: bonds (distance) C4'-P energy: -70.139 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -82.118 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -114.415 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1208.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.802690 (E_RNA) where: Base-Base interactions energy: -846.131 where: short stacking energy: -357.800 Base-Backbone interact. energy: 0.621 local terms energy: -363.292652 where: bonds (distance) C4'-P energy: -66.605 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -106.895 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1157.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.864608 (E_RNA) where: Base-Base interactions energy: -823.310 where: short stacking energy: -346.351 Base-Backbone interact. energy: -0.609 local terms energy: -334.946279 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -70.018 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -97.843 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1131.685760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.652117 (E_RNA) where: Base-Base interactions energy: -787.235 where: short stacking energy: -337.203 Base-Backbone interact. energy: -0.386 local terms energy: -345.030843 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -104.557 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1029.835208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.837542 (E_RNA) where: Base-Base interactions energy: -732.402 where: short stacking energy: -281.625 Base-Backbone interact. energy: -0.852 local terms energy: -299.584428 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -73.760 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -981.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.918749 (E_RNA) where: Base-Base interactions energy: -701.610 where: short stacking energy: -284.805 Base-Backbone interact. energy: -1.607 local terms energy: -285.701855 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -885.919802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.919802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.002260 (E_RNA) where: Base-Base interactions energy: -616.589 where: short stacking energy: -254.225 Base-Backbone interact. energy: 2.204 local terms energy: -283.616877 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -940.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.060953 (E_RNA) where: Base-Base interactions energy: -679.308 where: short stacking energy: -288.040 Base-Backbone interact. energy: -0.475 local terms energy: -262.278373 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -77.903 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1315.644581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.644581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.681024 (E_RNA) where: Base-Base interactions energy: -918.364 where: short stacking energy: -386.343 Base-Backbone interact. energy: -1.314 local terms energy: -397.002972 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -70.925 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -116.712 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1305.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.175381 (E_RNA) where: Base-Base interactions energy: -922.005 where: short stacking energy: -366.161 Base-Backbone interact. energy: 0.142 local terms energy: -385.312520 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -81.444 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -112.515 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1277.697545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.697545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.412202 (E_RNA) where: Base-Base interactions energy: -899.534 where: short stacking energy: -379.873 Base-Backbone interact. energy: -0.175 local terms energy: -378.704086 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -64.239 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -114.248 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1210.978327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.532309 (E_RNA) where: Base-Base interactions energy: -845.298 where: short stacking energy: -358.999 Base-Backbone interact. energy: -0.856 local terms energy: -366.378635 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -82.612 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -105.844 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1169.866649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.866649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.032758 (E_RNA) where: Base-Base interactions energy: -808.644 where: short stacking energy: -339.114 Base-Backbone interact. energy: -0.368 local terms energy: -362.021726 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -102.842 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1125.298974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.298974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.339317 (E_RNA) where: Base-Base interactions energy: -782.664 where: short stacking energy: -322.734 Base-Backbone interact. energy: -0.179 local terms energy: -343.496514 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -92.322 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1043.708675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.708675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.723309 (E_RNA) where: Base-Base interactions energy: -754.765 where: short stacking energy: -321.306 Base-Backbone interact. energy: 1.212 local terms energy: -293.169746 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1009.400900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.400900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.946782 (E_RNA) where: Base-Base interactions energy: -705.790 where: short stacking energy: -295.126 Base-Backbone interact. energy: 1.718 local terms energy: -310.875017 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -85.541 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -886.987944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.987944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.480208 (E_RNA) where: Base-Base interactions energy: -613.362 where: short stacking energy: -246.954 Base-Backbone interact. energy: 4.114 local terms energy: -283.231913 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -956.983472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.983472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.066322 (E_RNA) where: Base-Base interactions energy: -677.814 where: short stacking energy: -287.891 Base-Backbone interact. energy: -1.801 local terms energy: -281.450872 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -83.672 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1321.660070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.660070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.788040 (E_RNA) where: Base-Base interactions energy: -939.329 where: short stacking energy: -396.892 Base-Backbone interact. energy: -0.839 local terms energy: -382.620275 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -113.551 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1313.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.478532 (E_RNA) where: Base-Base interactions energy: -927.473 where: short stacking energy: -395.077 Base-Backbone interact. energy: -1.407 local terms energy: -385.598392 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -82.468 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -117.770 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1270.433913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.433913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.098089 (E_RNA) where: Base-Base interactions energy: -897.124 where: short stacking energy: -383.882 Base-Backbone interact. energy: 1.661 local terms energy: -375.634489 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -108.122 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1208.834524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.834524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.320422 (E_RNA) where: Base-Base interactions energy: -853.796 where: short stacking energy: -352.068 Base-Backbone interact. energy: -0.898 local terms energy: -354.626472 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -100.314 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1139.601800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.601800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.670890 (E_RNA) where: Base-Base interactions energy: -782.976 where: short stacking energy: -330.571 Base-Backbone interact. energy: -1.706 local terms energy: -355.988720 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -95.277 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1153.573656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.573656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.508277 (E_RNA) where: Base-Base interactions energy: -808.468 where: short stacking energy: -346.052 Base-Backbone interact. energy: -2.432 local terms energy: -343.608409 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -103.022 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1015.266681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.266681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.392258 (E_RNA) where: Base-Base interactions energy: -711.767 where: short stacking energy: -288.672 Base-Backbone interact. energy: -2.438 local terms energy: -304.187156 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -83.205 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1007.438500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.438500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.509355 (E_RNA) where: Base-Base interactions energy: -693.900 where: short stacking energy: -296.428 Base-Backbone interact. energy: -1.003 local terms energy: -315.606773 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -88.288 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -969.766840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.766840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.142837 (E_RNA) where: Base-Base interactions energy: -669.794 where: short stacking energy: -283.402 Base-Backbone interact. energy: -2.592 local terms energy: -299.757079 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -865.288369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.288369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.062028 (E_RNA) where: Base-Base interactions energy: -605.643 where: short stacking energy: -251.405 Base-Backbone interact. energy: 0.139 local terms energy: -266.558238 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1310.529709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.529709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.756185 (E_RNA) where: Base-Base interactions energy: -925.202 where: short stacking energy: -381.828 Base-Backbone interact. energy: -0.094 local terms energy: -387.459747 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -119.788 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1300.828721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.828721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.471618 (E_RNA) where: Base-Base interactions energy: -922.918 where: short stacking energy: -391.459 Base-Backbone interact. energy: -1.023 local terms energy: -377.530291 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -78.049 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -116.405 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1268.160660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.160660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.701124 (E_RNA) where: Base-Base interactions energy: -895.377 where: short stacking energy: -377.281 Base-Backbone interact. energy: -1.318 local terms energy: -372.005970 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -116.610 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1196.024413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.024413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.017135 (E_RNA) where: Base-Base interactions energy: -826.531 where: short stacking energy: -344.034 Base-Backbone interact. energy: -0.156 local terms energy: -370.329538 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -108.538 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1135.403430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.403430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.678285 (E_RNA) where: Base-Base interactions energy: -800.146 where: short stacking energy: -343.029 Base-Backbone interact. energy: -0.999 local terms energy: -335.532957 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -107.011 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1119.839181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.839181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.011047 (E_RNA) where: Base-Base interactions energy: -802.022 where: short stacking energy: -344.801 Base-Backbone interact. energy: 3.790 local terms energy: -322.779164 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -101.047 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1032.074889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.074889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.461734 (E_RNA) where: Base-Base interactions energy: -714.164 where: short stacking energy: -292.352 Base-Backbone interact. energy: 0.627 local terms energy: -321.924771 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -70.329 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1002.983213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.983213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.351817 (E_RNA) where: Base-Base interactions energy: -697.123 where: short stacking energy: -300.413 Base-Backbone interact. energy: 2.162 local terms energy: -309.391445 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -87.059 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1000.061788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.061788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.580475 (E_RNA) where: Base-Base interactions energy: -691.153 where: short stacking energy: -280.420 Base-Backbone interact. energy: -0.298 local terms energy: -310.129050 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -901.285315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.285315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.751000 (E_RNA) where: Base-Base interactions energy: -619.414 where: short stacking energy: -252.046 Base-Backbone interact. energy: 0.565 local terms energy: -288.901374 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 6.466 (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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1305.612932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.015997 (E_RNA) where: Base-Base interactions energy: -917.588 where: short stacking energy: -385.462 Base-Backbone interact. energy: -0.447 local terms energy: -387.980564 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -74.355 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -116.095 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1292.494376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.494376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.698352 (E_RNA) where: Base-Base interactions energy: -910.115 where: short stacking energy: -370.510 Base-Backbone interact. energy: -1.034 local terms energy: -383.549978 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -57.555 tors. eta vs tors. theta energy: -104.606 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1252.076610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.076610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.769117 (E_RNA) where: Base-Base interactions energy: -898.071 where: short stacking energy: -381.128 Base-Backbone interact. energy: -0.190 local terms energy: -354.507866 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -108.035 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1179.303686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.303686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.208660 (E_RNA) where: Base-Base interactions energy: -817.821 where: short stacking energy: -344.514 Base-Backbone interact. energy: -2.138 local terms energy: -360.250324 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -105.935 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1191.223736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.744398 (E_RNA) where: Base-Base interactions energy: -822.295 where: short stacking energy: -355.604 Base-Backbone interact. energy: -1.468 local terms energy: -368.981373 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -106.485 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1113.296419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.296419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.853636 (E_RNA) where: Base-Base interactions energy: -758.722 where: short stacking energy: -327.032 Base-Backbone interact. energy: -0.106 local terms energy: -356.025294 where: bonds (distance) C4'-P energy: -74.897 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -54.551 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1039.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.711663 (E_RNA) where: Base-Base interactions energy: -731.642 where: short stacking energy: -315.374 Base-Backbone interact. energy: -2.018 local terms energy: -309.052178 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: 2.819 (S_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: -977.455004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.455004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.499083 (E_RNA) where: Base-Base interactions energy: -685.595 where: short stacking energy: -292.232 Base-Backbone interact. energy: -0.546 local terms energy: -295.358007 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -82.253 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -972.140874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.140874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.359033 (E_RNA) where: Base-Base interactions energy: -706.393 where: short stacking energy: -295.282 Base-Backbone interact. energy: -0.306 local terms energy: -267.660223 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -867.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.632194 (E_RNA) where: Base-Base interactions energy: -647.551 where: short stacking energy: -281.691 Base-Backbone interact. energy: 0.984 local terms energy: -233.064666 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: 11.994 (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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1330.275296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.275296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.864072 (E_RNA) where: Base-Base interactions energy: -947.420 where: short stacking energy: -395.702 Base-Backbone interact. energy: -0.918 local terms energy: -382.526509 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -62.542 tors. eta vs tors. theta energy: -111.437 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1287.383476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.383476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.834959 (E_RNA) where: Base-Base interactions energy: -904.114 where: short stacking energy: -381.421 Base-Backbone interact. energy: -1.221 local terms energy: -384.500045 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -56.631 tors. eta vs tors. theta energy: -110.187 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1265.801122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.801122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.493543 (E_RNA) where: Base-Base interactions energy: -892.965 where: short stacking energy: -371.078 Base-Backbone interact. energy: -1.619 local terms energy: -371.910247 where: bonds (distance) C4'-P energy: -67.870 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -112.471 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1199.455986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.455986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.286721 (E_RNA) where: Base-Base interactions energy: -819.382 where: short stacking energy: -344.401 Base-Backbone interact. energy: 0.243 local terms energy: -381.147313 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -60.281 tors. eta vs tors. theta energy: -113.705 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1158.529179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.529179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.153818 (E_RNA) where: Base-Base interactions energy: -805.258 where: short stacking energy: -340.282 Base-Backbone interact. energy: 2.964 local terms energy: -357.859520 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -102.247 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1137.652308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.652308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.148619 (E_RNA) where: Base-Base interactions energy: -798.075 where: short stacking energy: -348.583 Base-Backbone interact. energy: -0.477 local terms energy: -340.595980 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -99.648 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1036.205686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.205686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.203895 (E_RNA) where: Base-Base interactions energy: -719.574 where: short stacking energy: -300.474 Base-Backbone interact. energy: -0.873 local terms energy: -318.756629 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -88.512 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -989.129222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.129222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.379916 (E_RNA) where: Base-Base interactions energy: -693.243 where: short stacking energy: -282.964 Base-Backbone interact. energy: -1.468 local terms energy: -297.669389 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -80.326 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -974.252921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.252921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.097410 (E_RNA) where: Base-Base interactions energy: -684.111 where: short stacking energy: -287.847 Base-Backbone interact. energy: -0.473 local terms energy: -294.513010 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -81.521 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -863.238466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.238466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.680952 (E_RNA) where: Base-Base interactions energy: -609.942 where: short stacking energy: -259.931 Base-Backbone interact. energy: 2.205 local terms energy: -264.943083 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -69.295 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: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1306.005801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.005801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.368997 (E_RNA) where: Base-Base interactions energy: -920.057 where: short stacking energy: -371.928 Base-Backbone interact. energy: -2.409 local terms energy: -383.903818 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -113.951 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1288.970994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.970994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.571535 (E_RNA) where: Base-Base interactions energy: -909.373 where: short stacking energy: -379.583 Base-Backbone interact. energy: 0.797 local terms energy: -381.995469 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -82.365 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -106.806 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1269.734078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.734078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.279198 (E_RNA) where: Base-Base interactions energy: -893.399 where: short stacking energy: -370.167 Base-Backbone interact. energy: -0.839 local terms energy: -377.041485 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -67.905 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -107.983 Dist. restrs. and SS energy: 1.545 (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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1199.377025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.377025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.467955 (E_RNA) where: Base-Base interactions energy: -818.515 where: short stacking energy: -342.943 Base-Backbone interact. energy: -2.111 local terms energy: -379.842386 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -104.072 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1131.480526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.480526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.108980 (E_RNA) where: Base-Base interactions energy: -789.119 where: short stacking energy: -329.519 Base-Backbone interact. energy: -0.461 local terms energy: -342.529341 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1128.311399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.619127 (E_RNA) where: Base-Base interactions energy: -768.801 where: short stacking energy: -346.647 Base-Backbone interact. energy: -1.715 local terms energy: -359.102669 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -104.667 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1030.858609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.858609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.264457 (E_RNA) where: Base-Base interactions energy: -711.836 where: short stacking energy: -314.097 Base-Backbone interact. energy: 1.190 local terms energy: -321.617982 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -81.475 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1010.960293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.960293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.078242 (E_RNA) where: Base-Base interactions energy: -714.393 where: short stacking energy: -283.359 Base-Backbone interact. energy: 0.653 local terms energy: -302.337961 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -80.982 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -969.237375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.237375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.385976 (E_RNA) where: Base-Base interactions energy: -692.963 where: short stacking energy: -280.846 Base-Backbone interact. energy: -1.980 local terms energy: -277.442790 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: 3.149 (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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -890.254012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.254012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.985954 (E_RNA) where: Base-Base interactions energy: -618.233 where: short stacking energy: -258.874 Base-Backbone interact. energy: -1.902 local terms energy: -279.850475 where: bonds (distance) C4'-P energy: -62.911 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1314.141686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.141686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.778761 (E_RNA) where: Base-Base interactions energy: -918.462 where: short stacking energy: -389.809 Base-Backbone interact. energy: -3.554 local terms energy: -392.763632 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -77.483 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -117.532 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1290.597698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.597698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.238835 (E_RNA) where: Base-Base interactions energy: -924.214 where: short stacking energy: -386.468 Base-Backbone interact. energy: -1.974 local terms energy: -365.050890 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -113.397 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1315.531034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.531034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.022826 (E_RNA) where: Base-Base interactions energy: -929.688 where: short stacking energy: -380.065 Base-Backbone interact. energy: -1.086 local terms energy: -386.249327 where: bonds (distance) C4'-P energy: -72.391 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -116.003 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1215.202267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.202267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.761377 (E_RNA) where: Base-Base interactions energy: -833.776 where: short stacking energy: -354.554 Base-Backbone interact. energy: -0.234 local terms energy: -381.751135 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -106.566 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1154.550384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.550384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.335584 (E_RNA) where: Base-Base interactions energy: -798.642 where: short stacking energy: -353.842 Base-Backbone interact. energy: -1.445 local terms energy: -355.248210 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -112.869 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1173.827443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.827443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.505950 (E_RNA) where: Base-Base interactions energy: -815.927 where: short stacking energy: -351.115 Base-Backbone interact. energy: -0.893 local terms energy: -357.685427 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -74.640 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -104.852 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1035.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.801521 (E_RNA) where: Base-Base interactions energy: -736.324 where: short stacking energy: -299.269 Base-Backbone interact. energy: 0.483 local terms energy: -304.960512 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -71.712 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: 5.279 (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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -996.444197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.444197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.449005 (E_RNA) where: Base-Base interactions energy: -702.645 where: short stacking energy: -291.969 Base-Backbone interact. energy: -0.593 local terms energy: -295.211618 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -989.775015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.775015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.444586 (E_RNA) where: Base-Base interactions energy: -693.607 where: short stacking energy: -280.833 Base-Backbone interact. energy: 5.402 local terms energy: -304.239323 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 2.670 (S_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: -881.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.453343 (E_RNA) where: Base-Base interactions energy: -642.053 where: short stacking energy: -257.076 Base-Backbone interact. energy: -0.591 local terms energy: -246.809158 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1297.719581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.719581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.415646 (E_RNA) where: Base-Base interactions energy: -918.905 where: short stacking energy: -379.490 Base-Backbone interact. energy: -0.742 local terms energy: -378.769044 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -78.278 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -107.431 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1278.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.390604 (E_RNA) where: Base-Base interactions energy: -899.856 where: short stacking energy: -394.119 Base-Backbone interact. energy: -0.530 local terms energy: -379.005292 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -60.523 tors. eta vs tors. theta energy: -114.776 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1260.179815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.179815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.913631 (E_RNA) where: Base-Base interactions energy: -883.754 where: short stacking energy: -376.539 Base-Backbone interact. energy: -1.820 local terms energy: -375.339651 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -69.395 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -57.378 tors. eta vs tors. theta energy: -105.628 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1198.585113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.585113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.554043 (E_RNA) where: Base-Base interactions energy: -823.888 where: short stacking energy: -352.230 Base-Backbone interact. energy: 1.481 local terms energy: -377.147507 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -113.406 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1138.433438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.433438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.498203 (E_RNA) where: Base-Base interactions energy: -782.368 where: short stacking energy: -316.822 Base-Backbone interact. energy: -1.232 local terms energy: -355.898569 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -91.780 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1130.454472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.454472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.092024 (E_RNA) where: Base-Base interactions energy: -782.909 where: short stacking energy: -343.189 Base-Backbone interact. energy: 1.030 local terms energy: -349.212401 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -106.258 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1074.804671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.804671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.856045 (E_RNA) where: Base-Base interactions energy: -742.958 where: short stacking energy: -307.152 Base-Backbone interact. energy: -2.687 local terms energy: -332.210540 where: bonds (distance) C4'-P energy: -67.357 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -88.514 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1020.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.599306 (E_RNA) where: Base-Base interactions energy: -714.096 where: short stacking energy: -290.100 Base-Backbone interact. energy: -1.640 local terms energy: -309.863856 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -73.391 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -942.713323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.535673 (E_RNA) where: Base-Base interactions energy: -648.616 where: short stacking energy: -266.668 Base-Backbone interact. energy: -2.371 local terms energy: -299.548475 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -76.503 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -891.552200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.450870 (E_RNA) where: Base-Base interactions energy: -646.918 where: short stacking energy: -271.970 Base-Backbone interact. energy: 3.599 local terms energy: -255.131773 where: bonds (distance) C4'-P energy: -68.915 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -63.936 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1314.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.371514 (E_RNA) where: Base-Base interactions energy: -928.070 where: short stacking energy: -388.619 Base-Backbone interact. energy: -1.116 local terms energy: -386.185590 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -113.798 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1301.288157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.288157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.564077 (E_RNA) where: Base-Base interactions energy: -917.748 where: short stacking energy: -380.052 Base-Backbone interact. energy: -0.766 local terms energy: -383.050663 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -72.189 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -57.223 tors. eta vs tors. theta energy: -108.129 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1273.730469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.730469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.104700 (E_RNA) where: Base-Base interactions energy: -885.832 where: short stacking energy: -369.621 Base-Backbone interact. energy: -2.250 local terms energy: -387.022486 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -58.994 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1222.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.897592 (E_RNA) where: Base-Base interactions energy: -865.717 where: short stacking energy: -370.438 Base-Backbone interact. energy: 2.112 local terms energy: -359.292646 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -115.813 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1155.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.401779 (E_RNA) where: Base-Base interactions energy: -809.553 where: short stacking energy: -339.678 Base-Backbone interact. energy: 5.107 local terms energy: -352.955779 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -72.978 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -95.917 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1125.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.597537 (E_RNA) where: Base-Base interactions energy: -782.152 where: short stacking energy: -321.184 Base-Backbone interact. energy: -2.228 local terms energy: -341.217671 where: bonds (distance) C4'-P energy: -72.188 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -86.105 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1021.851139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.851139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.036219 (E_RNA) where: Base-Base interactions energy: -723.720 where: short stacking energy: -313.445 Base-Backbone interact. energy: 1.764 local terms energy: -303.080248 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -81.555 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1019.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.544634 (E_RNA) where: Base-Base interactions energy: -725.923 where: short stacking energy: -299.376 Base-Backbone interact. energy: -1.342 local terms energy: -295.279309 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -82.060 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -971.522977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.522977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.153740 (E_RNA) where: Base-Base interactions energy: -694.058 where: short stacking energy: -301.653 Base-Backbone interact. energy: 0.360 local terms energy: -282.455778 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -71.918 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -87.727 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -844.886338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.886338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.228481 (E_RNA) where: Base-Base interactions energy: -587.084 where: short stacking energy: -236.406 Base-Backbone interact. energy: 1.782 local terms energy: -266.926835 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1344.185947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.667132 (E_RNA) where: Base-Base interactions energy: -942.653 where: short stacking energy: -389.407 Base-Backbone interact. energy: 1.228 local terms energy: -403.241800 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -90.431 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -123.711 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1284.848335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.848335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.278652 (E_RNA) where: Base-Base interactions energy: -914.335 where: short stacking energy: -387.781 Base-Backbone interact. energy: -0.842 local terms energy: -370.101455 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -70.404 flat angles C4'-P-C4' energy: -75.314 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -119.194 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1257.812598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.812598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.589450 (E_RNA) where: Base-Base interactions energy: -899.478 where: short stacking energy: -369.483 Base-Backbone interact. energy: -1.255 local terms energy: -357.856557 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -110.229 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1204.594426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.594426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.702593 (E_RNA) where: Base-Base interactions energy: -847.995 where: short stacking energy: -358.866 Base-Backbone interact. energy: -0.897 local terms energy: -356.810254 where: bonds (distance) C4'-P energy: -76.109 bonds (distance) P-C4' energy: -67.057 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -110.675 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1173.839315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.839315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.519792 (E_RNA) where: Base-Base interactions energy: -807.081 where: short stacking energy: -335.334 Base-Backbone interact. energy: -1.168 local terms energy: -366.270989 where: bonds (distance) C4'-P energy: -74.495 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -102.178 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1125.567082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.567082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.715944 (E_RNA) where: Base-Base interactions energy: -779.889 where: short stacking energy: -329.582 Base-Backbone interact. energy: -0.524 local terms energy: -346.303421 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -101.115 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1016.389947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.389947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.507644 (E_RNA) where: Base-Base interactions energy: -697.013 where: short stacking energy: -296.437 Base-Backbone interact. energy: -2.106 local terms energy: -323.388670 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1002.507887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.507887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.750338 (E_RNA) where: Base-Base interactions energy: -700.004 where: short stacking energy: -291.044 Base-Backbone interact. energy: -1.070 local terms energy: -303.676499 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -974.790485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.790485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.419296 (E_RNA) where: Base-Base interactions energy: -696.584 where: short stacking energy: -278.831 Base-Backbone interact. energy: -2.174 local terms energy: -279.661584 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -901.607750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.607750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.765055 (E_RNA) where: Base-Base interactions energy: -632.981 where: short stacking energy: -263.210 Base-Backbone interact. energy: 0.652 local terms energy: -278.436394 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1345.290889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.290889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.952285 (E_RNA) where: Base-Base interactions energy: -961.162 where: short stacking energy: -401.986 Base-Backbone interact. energy: -2.429 local terms energy: -382.361415 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -115.420 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1276.976163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.240617 (E_RNA) where: Base-Base interactions energy: -920.186 where: short stacking energy: -376.593 Base-Backbone interact. energy: -1.187 local terms energy: -356.867545 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -106.373 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1274.632293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.632293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.003320 (E_RNA) where: Base-Base interactions energy: -903.531 where: short stacking energy: -384.298 Base-Backbone interact. energy: -0.329 local terms energy: -371.142762 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -110.071 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1213.311995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.311995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.440688 (E_RNA) where: Base-Base interactions energy: -869.321 where: short stacking energy: -367.929 Base-Backbone interact. energy: -0.406 local terms energy: -344.714421 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -107.615 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1146.933646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.933646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.771476 (E_RNA) where: Base-Base interactions energy: -796.384 where: short stacking energy: -330.077 Base-Backbone interact. energy: 0.326 local terms energy: -351.713078 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -76.624 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -96.031 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1118.263227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.263227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.694388 (E_RNA) where: Base-Base interactions energy: -784.495 where: short stacking energy: -349.939 Base-Backbone interact. energy: -0.204 local terms energy: -334.995871 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -93.625 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1000.348619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.348619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.325460 (E_RNA) where: Base-Base interactions energy: -703.065 where: short stacking energy: -288.795 Base-Backbone interact. energy: 0.736 local terms energy: -300.996101 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -82.944 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -983.209144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.209144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.190800 (E_RNA) where: Base-Base interactions energy: -698.045 where: short stacking energy: -286.215 Base-Backbone interact. energy: -1.798 local terms energy: -286.347094 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -944.578863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.578863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.054267 (E_RNA) where: Base-Base interactions energy: -651.749 where: short stacking energy: -266.048 Base-Backbone interact. energy: -2.792 local terms energy: -295.513995 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -858.985157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.985157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.477787 (E_RNA) where: Base-Base interactions energy: -592.655 where: short stacking energy: -262.606 Base-Backbone interact. energy: -1.309 local terms energy: -273.513404 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: 8.493 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1304.453622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.453622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.501734 (E_RNA) where: Base-Base interactions energy: -924.429 where: short stacking energy: -389.773 Base-Backbone interact. energy: 1.113 local terms energy: -382.184997 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -111.687 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1280.508156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.508156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.735264 (E_RNA) where: Base-Base interactions energy: -904.254 where: short stacking energy: -379.370 Base-Backbone interact. energy: -1.455 local terms energy: -376.026100 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -80.668 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -112.426 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1273.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.766866 (E_RNA) where: Base-Base interactions energy: -898.721 where: short stacking energy: -370.851 Base-Backbone interact. energy: -0.994 local terms energy: -375.052401 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -81.675 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -115.727 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1207.790679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.790679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.215799 (E_RNA) where: Base-Base interactions energy: -836.607 where: short stacking energy: -358.605 Base-Backbone interact. energy: -2.898 local terms energy: -368.710952 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -104.320 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1137.171956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.171956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.016969 (E_RNA) where: Base-Base interactions energy: -783.880 where: short stacking energy: -360.283 Base-Backbone interact. energy: -1.938 local terms energy: -353.198862 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -80.785 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -103.043 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1124.174651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.174651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.583313 (E_RNA) where: Base-Base interactions energy: -788.930 where: short stacking energy: -331.790 Base-Backbone interact. energy: 1.770 local terms energy: -338.423832 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -101.111 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1010.678367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.188547 (E_RNA) where: Base-Base interactions energy: -698.723 where: short stacking energy: -279.370 Base-Backbone interact. energy: 1.460 local terms energy: -315.925488 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -71.832 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -77.628 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -985.666697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.666697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.734824 (E_RNA) where: Base-Base interactions energy: -681.850 where: short stacking energy: -290.212 Base-Backbone interact. energy: -4.210 local terms energy: -301.674638 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -941.563456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.563456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.896874 (E_RNA) where: Base-Base interactions energy: -679.141 where: short stacking energy: -269.458 Base-Backbone interact. energy: 0.024 local terms energy: -268.779643 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -74.452 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -877.104112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.104112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.233906 (E_RNA) where: Base-Base interactions energy: -613.649 where: short stacking energy: -212.536 Base-Backbone interact. energy: 1.080 local terms energy: -271.664899 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1308.438029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.438029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.855379 (E_RNA) where: Base-Base interactions energy: -921.978 where: short stacking energy: -391.004 Base-Backbone interact. energy: -1.193 local terms energy: -385.684287 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -115.259 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1290.026453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.026453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.810958 (E_RNA) where: Base-Base interactions energy: -907.596 where: short stacking energy: -378.690 Base-Backbone interact. energy: -2.623 local terms energy: -380.591764 where: bonds (distance) C4'-P energy: -74.817 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -76.871 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -113.633 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1276.900637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.900637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.157308 (E_RNA) where: Base-Base interactions energy: -912.752 where: short stacking energy: -375.825 Base-Backbone interact. energy: -0.869 local terms energy: -363.535682 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -83.547 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -107.391 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1208.133255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.133255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.659144 (E_RNA) where: Base-Base interactions energy: -843.381 where: short stacking energy: -357.538 Base-Backbone interact. energy: -1.548 local terms energy: -363.730407 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -74.178 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -106.781 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1168.672638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.672638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.727555 (E_RNA) where: Base-Base interactions energy: -809.546 where: short stacking energy: -354.332 Base-Backbone interact. energy: -0.551 local terms energy: -359.629979 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -110.376 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1090.244200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.244200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.407367 (E_RNA) where: Base-Base interactions energy: -781.388 where: short stacking energy: -338.283 Base-Backbone interact. energy: -0.736 local terms energy: -309.283696 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -49.050 tors. eta vs tors. theta energy: -89.077 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -989.164082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.164082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.644047 (E_RNA) where: Base-Base interactions energy: -702.645 where: short stacking energy: -295.274 Base-Backbone interact. energy: 2.215 local terms energy: -291.213735 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -69.301 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1012.797535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.797535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.662847 (E_RNA) where: Base-Base interactions energy: -734.635 where: short stacking energy: -298.268 Base-Backbone interact. energy: -0.195 local terms energy: -282.832589 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -77.394 Dist. restrs. and SS energy: 4.865 (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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -948.075834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.439844 (E_RNA) where: Base-Base interactions energy: -656.868 where: short stacking energy: -256.062 Base-Backbone interact. energy: -2.144 local terms energy: -293.427792 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -889.319708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.680993 (E_RNA) where: Base-Base interactions energy: -619.676 where: short stacking energy: -248.762 Base-Backbone interact. energy: -1.093 local terms energy: -278.912081 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1303.593539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.593539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.855798 (E_RNA) where: Base-Base interactions energy: -925.044 where: short stacking energy: -375.739 Base-Backbone interact. energy: -1.377 local terms energy: -377.435394 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -113.041 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1283.303373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.303373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.783663 (E_RNA) where: Base-Base interactions energy: -896.643 where: short stacking energy: -375.693 Base-Backbone interact. energy: -1.634 local terms energy: -385.506934 where: bonds (distance) C4'-P energy: -65.138 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -85.085 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -109.556 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1284.536492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.536492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.745114 (E_RNA) where: Base-Base interactions energy: -896.246 where: short stacking energy: -374.963 Base-Backbone interact. energy: -1.306 local terms energy: -389.192581 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -114.705 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1220.948447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.948447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.620859 (E_RNA) where: Base-Base interactions energy: -847.896 where: short stacking energy: -358.733 Base-Backbone interact. energy: 0.043 local terms energy: -373.768219 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -68.730 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -115.145 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1164.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.322391 (E_RNA) where: Base-Base interactions energy: -810.572 where: short stacking energy: -372.144 Base-Backbone interact. energy: -1.451 local terms energy: -353.300292 where: bonds (distance) C4'-P energy: -58.035 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -109.812 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1094.205961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.205961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.815670 (E_RNA) where: Base-Base interactions energy: -760.535 where: short stacking energy: -323.065 Base-Backbone interact. energy: -0.566 local terms energy: -333.714826 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -96.090 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1049.820324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.820324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.266695 (E_RNA) where: Base-Base interactions energy: -737.206 where: short stacking energy: -315.867 Base-Backbone interact. energy: -0.864 local terms energy: -313.196711 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -85.577 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -954.277184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.277184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.500670 (E_RNA) where: Base-Base interactions energy: -660.696 where: short stacking energy: -263.094 Base-Backbone interact. energy: -2.605 local terms energy: -296.199170 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -70.295 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -965.748430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.748430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.138424 (E_RNA) where: Base-Base interactions energy: -659.999 where: short stacking energy: -271.253 Base-Backbone interact. energy: 0.519 local terms energy: -311.658964 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -74.289 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -848.804057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.804057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.544403 (E_RNA) where: Base-Base interactions energy: -611.734 where: short stacking energy: -254.609 Base-Backbone interact. energy: -1.098 local terms energy: -246.713072 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1309.892223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.892223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.497361 (E_RNA) where: Base-Base interactions energy: -937.785 where: short stacking energy: -397.677 Base-Backbone interact. energy: -0.975 local terms energy: -371.737541 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -113.676 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1283.689365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.689365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.276116 (E_RNA) where: Base-Base interactions energy: -906.372 where: short stacking energy: -386.295 Base-Backbone interact. energy: -0.568 local terms energy: -377.336281 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -71.928 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -114.869 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1279.676033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.676033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.994298 (E_RNA) where: Base-Base interactions energy: -919.010 where: short stacking energy: -374.973 Base-Backbone interact. energy: -1.424 local terms energy: -360.559910 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1214.333851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.333851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.458441 (E_RNA) where: Base-Base interactions energy: -862.907 where: short stacking energy: -368.540 Base-Backbone interact. energy: -1.427 local terms energy: -351.124220 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -72.380 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -104.906 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1166.591204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.591204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.065254 (E_RNA) where: Base-Base interactions energy: -835.583 where: short stacking energy: -348.697 Base-Backbone interact. energy: 3.546 local terms energy: -335.028273 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -104.319 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1107.639678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.639678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.468582 (E_RNA) where: Base-Base interactions energy: -776.548 where: short stacking energy: -325.304 Base-Backbone interact. energy: 3.783 local terms energy: -335.704315 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -94.788 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1059.019804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.019804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.788137 (E_RNA) where: Base-Base interactions energy: -750.399 where: short stacking energy: -308.237 Base-Backbone interact. energy: -1.138 local terms energy: -311.251046 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -97.980 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -965.753354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.753354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.754633 (E_RNA) where: Base-Base interactions energy: -677.483 where: short stacking energy: -278.032 Base-Backbone interact. energy: -2.189 local terms energy: -291.083021 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -938.074481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.074481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.508803 (E_RNA) where: Base-Base interactions energy: -676.777 where: short stacking energy: -269.466 Base-Backbone interact. energy: -0.836 local terms energy: -262.895344 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -73.220 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -866.321138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.436239 (E_RNA) where: Base-Base interactions energy: -585.061 where: short stacking energy: -238.592 Base-Backbone interact. energy: -0.291 local terms energy: -292.084098 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 11.115 (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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1336.323739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.323739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.737230 (E_RNA) where: Base-Base interactions energy: -951.758 where: short stacking energy: -387.571 Base-Backbone interact. energy: -0.732 local terms energy: -384.246560 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -83.313 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1299.715311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.715311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.861823 (E_RNA) where: Base-Base interactions energy: -927.523 where: short stacking energy: -394.510 Base-Backbone interact. energy: -0.172 local terms energy: -374.167042 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -116.667 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1265.549852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.549852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.268008 (E_RNA) where: Base-Base interactions energy: -894.700 where: short stacking energy: -371.312 Base-Backbone interact. energy: 0.014 local terms energy: -371.582511 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -80.615 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -112.982 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1224.610070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.610070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.088546 (E_RNA) where: Base-Base interactions energy: -849.067 where: short stacking energy: -369.139 Base-Backbone interact. energy: -0.832 local terms energy: -375.189087 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -63.868 tors. eta vs tors. theta energy: -109.806 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1160.013580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.052143 (E_RNA) where: Base-Base interactions energy: -804.534 where: short stacking energy: -342.788 Base-Backbone interact. energy: -0.600 local terms energy: -355.918142 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -55.940 tors. eta vs tors. theta energy: -110.112 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1089.343608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.343608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.666950 (E_RNA) where: Base-Base interactions energy: -771.006 where: short stacking energy: -340.062 Base-Backbone interact. energy: -0.902 local terms energy: -318.758451 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -85.375 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1082.945886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.945886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.800370 (E_RNA) where: Base-Base interactions energy: -769.022 where: short stacking energy: -321.621 Base-Backbone interact. energy: 4.735 local terms energy: -323.513730 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -92.044 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -981.188047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.188047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.540634 (E_RNA) where: Base-Base interactions energy: -682.694 where: short stacking energy: -288.076 Base-Backbone interact. energy: -0.012 local terms energy: -302.835378 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -917.563555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.563555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.615678 (E_RNA) where: Base-Base interactions energy: -657.422 where: short stacking energy: -260.424 Base-Backbone interact. energy: -1.479 local terms energy: -263.714393 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -73.716 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: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -867.652043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.652043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.489981 (E_RNA) where: Base-Base interactions energy: -606.296 where: short stacking energy: -249.266 Base-Backbone interact. energy: -0.649 local terms energy: -275.544854 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 14.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1323.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.652092 (E_RNA) where: Base-Base interactions energy: -928.395 where: short stacking energy: -390.806 Base-Backbone interact. energy: -2.727 local terms energy: -392.529581 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -115.363 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1317.878516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.758103 (E_RNA) where: Base-Base interactions energy: -927.081 where: short stacking energy: -380.063 Base-Backbone interact. energy: -1.140 local terms energy: -390.536884 where: bonds (distance) C4'-P energy: -64.090 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -115.801 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1258.182422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.182422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.040339 (E_RNA) where: Base-Base interactions energy: -882.013 where: short stacking energy: -360.345 Base-Backbone interact. energy: -0.139 local terms energy: -376.888489 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -77.445 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1199.060028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.060028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.498506 (E_RNA) where: Base-Base interactions energy: -839.007 where: short stacking energy: -356.450 Base-Backbone interact. energy: -0.769 local terms energy: -360.722014 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -69.116 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -106.334 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1175.335381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.335381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.342867 (E_RNA) where: Base-Base interactions energy: -819.574 where: short stacking energy: -377.583 Base-Backbone interact. energy: -0.992 local terms energy: -355.776578 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -49.328 tors. eta vs tors. theta energy: -108.069 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1121.347130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.347130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.461472 (E_RNA) where: Base-Base interactions energy: -794.902 where: short stacking energy: -335.831 Base-Backbone interact. energy: -0.178 local terms energy: -329.381608 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -97.558 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1070.806128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.806128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.493702 (E_RNA) where: Base-Base interactions energy: -727.429 where: short stacking energy: -305.506 Base-Backbone interact. energy: -1.142 local terms energy: -343.923064 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -102.454 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -975.038527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.038527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.298914 (E_RNA) where: Base-Base interactions energy: -673.407 where: short stacking energy: -280.838 Base-Backbone interact. energy: -1.631 local terms energy: -305.261039 where: bonds (distance) C4'-P energy: -68.704 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -70.010 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -74.299 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -963.158828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.158828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.995846 (E_RNA) where: Base-Base interactions energy: -669.027 where: short stacking energy: -280.740 Base-Backbone interact. energy: -0.883 local terms energy: -299.085778 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -80.690 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -847.300408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.300408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.235717 (E_RNA) where: Base-Base interactions energy: -593.022 where: short stacking energy: -239.900 Base-Backbone interact. energy: -0.540 local terms energy: -261.673381 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1322.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.133993 (E_RNA) where: Base-Base interactions energy: -949.094 where: short stacking energy: -395.154 Base-Backbone interact. energy: -1.853 local terms energy: -372.187089 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -114.011 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1324.067757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.359558 (E_RNA) where: Base-Base interactions energy: -924.820 where: short stacking energy: -380.620 Base-Backbone interact. energy: -1.576 local terms energy: -397.963371 where: bonds (distance) C4'-P energy: -75.906 bonds (distance) P-C4' energy: -72.607 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -116.456 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1273.390540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.390540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.014548 (E_RNA) where: Base-Base interactions energy: -885.004 where: short stacking energy: -353.015 Base-Backbone interact. energy: -0.922 local terms energy: -388.088119 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -60.937 tors. eta vs tors. theta energy: -114.052 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1195.204574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.204574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.027188 (E_RNA) where: Base-Base interactions energy: -828.955 where: short stacking energy: -348.619 Base-Backbone interact. energy: -1.360 local terms energy: -366.712323 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -101.946 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1158.581361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.581361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.979866 (E_RNA) where: Base-Base interactions energy: -809.869 where: short stacking energy: -352.177 Base-Backbone interact. energy: -1.121 local terms energy: -347.989642 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -105.328 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1113.359039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.359039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.208994 (E_RNA) where: Base-Base interactions energy: -768.737 where: short stacking energy: -321.096 Base-Backbone interact. energy: -2.717 local terms energy: -343.755304 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -86.906 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1091.874435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.874435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.477983 (E_RNA) where: Base-Base interactions energy: -754.456 where: short stacking energy: -319.302 Base-Backbone interact. energy: -0.294 local terms energy: -338.728334 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -68.245 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -100.661 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1014.323267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.323267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.432128 (E_RNA) where: Base-Base interactions energy: -705.103 where: short stacking energy: -283.004 Base-Backbone interact. energy: -0.833 local terms energy: -309.495929 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -83.268 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -975.866509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.866509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.183076 (E_RNA) where: Base-Base interactions energy: -671.300 where: short stacking energy: -263.518 Base-Backbone interact. energy: -0.835 local terms energy: -306.048648 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -77.171 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -884.644458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.644458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.601131 (E_RNA) where: Base-Base interactions energy: -620.709 where: short stacking energy: -253.902 Base-Backbone interact. energy: -1.166 local terms energy: -271.726211 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. 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: -1319.922184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.922184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.695206 (E_RNA) where: Base-Base interactions energy: -929.183 where: short stacking energy: -387.521 Base-Backbone interact. energy: -1.728 local terms energy: -389.784351 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -60.264 tors. eta vs tors. theta energy: -112.274 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1291.695253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.695253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.827643 (E_RNA) where: Base-Base interactions energy: -914.486 where: short stacking energy: -370.553 Base-Backbone interact. energy: -3.070 local terms energy: -375.271561 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1286.939686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.939686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.527890 (E_RNA) where: Base-Base interactions energy: -912.820 where: short stacking energy: -375.489 Base-Backbone interact. energy: -1.057 local terms energy: -373.650641 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -114.695 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1207.502163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.502163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.338180 (E_RNA) where: Base-Base interactions energy: -844.545 where: short stacking energy: -364.622 Base-Backbone interact. energy: -2.367 local terms energy: -362.426425 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -107.382 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1189.979919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.979919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.013719 (E_RNA) where: Base-Base interactions energy: -838.958 where: short stacking energy: -358.624 Base-Backbone interact. energy: 0.259 local terms energy: -352.314620 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -107.658 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1096.819801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.819801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.453720 (E_RNA) where: Base-Base interactions energy: -788.602 where: short stacking energy: -315.555 Base-Backbone interact. energy: 0.515 local terms energy: -310.366626 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1099.358287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.358287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.385358 (E_RNA) where: Base-Base interactions energy: -768.014 where: short stacking energy: -317.217 Base-Backbone interact. energy: -2.354 local terms energy: -330.017477 where: bonds (distance) C4'-P energy: -62.573 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -92.368 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -977.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.097427 (E_RNA) where: Base-Base interactions energy: -679.803 where: short stacking energy: -281.345 Base-Backbone interact. energy: -1.824 local terms energy: -301.469756 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -71.982 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -997.563079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.563079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.543517 (E_RNA) where: Base-Base interactions energy: -683.585 where: short stacking energy: -280.894 Base-Backbone interact. energy: -1.700 local terms energy: -317.258470 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -79.700 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -868.600791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.600791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.098489 (E_RNA) where: Base-Base interactions energy: -609.404 where: short stacking energy: -238.767 Base-Backbone interact. energy: 1.255 local terms energy: -267.949933 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1344.987790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.987790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.563449 (E_RNA) where: Base-Base interactions energy: -938.599 where: short stacking energy: -395.635 Base-Backbone interact. energy: -1.964 local terms energy: -405.000031 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -87.641 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -114.148 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1298.164892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.164892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.242206 (E_RNA) where: Base-Base interactions energy: -921.045 where: short stacking energy: -374.151 Base-Backbone interact. energy: -1.693 local terms energy: -376.503772 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -112.450 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1262.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.377592 (E_RNA) where: Base-Base interactions energy: -885.048 where: short stacking energy: -363.195 Base-Backbone interact. energy: -0.814 local terms energy: -376.515318 where: bonds (distance) C4'-P energy: -68.894 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -112.845 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1207.987347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.987347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.802896 (E_RNA) where: Base-Base interactions energy: -852.910 where: short stacking energy: -387.498 Base-Backbone interact. energy: -0.559 local terms energy: -355.332976 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -119.753 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1183.467652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.467652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.372062 (E_RNA) where: Base-Base interactions energy: -830.082 where: short stacking energy: -345.390 Base-Backbone interact. energy: 1.098 local terms energy: -355.388296 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -95.495 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1085.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.244288 (E_RNA) where: Base-Base interactions energy: -782.369 where: short stacking energy: -333.090 Base-Backbone interact. energy: -0.728 local terms energy: -306.147209 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -76.306 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -88.688 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1088.041183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.041183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.920426 (E_RNA) where: Base-Base interactions energy: -783.685 where: short stacking energy: -332.475 Base-Backbone interact. energy: -1.463 local terms energy: -303.772909 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -95.719 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -965.471438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.471438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.366018 (E_RNA) where: Base-Base interactions energy: -663.159 where: short stacking energy: -267.383 Base-Backbone interact. energy: -0.054 local terms energy: -308.153086 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -948.305592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.305592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.426120 (E_RNA) where: Base-Base interactions energy: -658.598 where: short stacking energy: -263.680 Base-Backbone interact. energy: -0.618 local terms energy: -293.209983 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -840.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.216800 (E_RNA) where: Base-Base interactions energy: -566.349 where: short stacking energy: -214.752 Base-Backbone interact. energy: -2.029 local terms energy: -283.838421 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1322.079656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.079656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.379583 (E_RNA) where: Base-Base interactions energy: -943.430 where: short stacking energy: -390.887 Base-Backbone interact. energy: -1.114 local terms energy: -377.835669 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -108.662 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1301.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.811019 (E_RNA) where: Base-Base interactions energy: -925.559 where: short stacking energy: -371.386 Base-Backbone interact. energy: -0.744 local terms energy: -376.507720 where: bonds (distance) C4'-P energy: -76.008 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -110.142 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1285.808531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.808531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.827087 (E_RNA) where: Base-Base interactions energy: -917.791 where: short stacking energy: -381.809 Base-Backbone interact. energy: 4.411 local terms energy: -373.446569 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -113.668 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1210.651979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.651979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.674227 (E_RNA) where: Base-Base interactions energy: -835.295 where: short stacking energy: -361.651 Base-Backbone interact. energy: -0.279 local terms energy: -376.100403 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -78.214 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -115.156 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1141.945859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.945859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.008414 (E_RNA) where: Base-Base interactions energy: -812.734 where: short stacking energy: -330.298 Base-Backbone interact. energy: -0.845 local terms energy: -329.429561 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -91.763 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1117.445277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.065752 (E_RNA) where: Base-Base interactions energy: -778.457 where: short stacking energy: -332.583 Base-Backbone interact. energy: -0.620 local terms energy: -338.988705 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -76.051 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -98.635 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1069.489520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.489520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.708048 (E_RNA) where: Base-Base interactions energy: -758.848 where: short stacking energy: -315.713 Base-Backbone interact. energy: 3.422 local terms energy: -317.281504 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -90.399 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -980.744967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.744967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.195927 (E_RNA) where: Base-Base interactions energy: -682.066 where: short stacking energy: -301.763 Base-Backbone interact. energy: -1.555 local terms energy: -301.574522 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -85.810 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -955.687358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.687358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.060622 (E_RNA) where: Base-Base interactions energy: -682.555 where: short stacking energy: -295.172 Base-Backbone interact. energy: 0.785 local terms energy: -277.290251 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -843.434767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.434767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.791404 (E_RNA) where: Base-Base interactions energy: -590.906 where: short stacking energy: -246.732 Base-Backbone interact. energy: -1.242 local terms energy: -268.643554 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 17.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1317.863872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.863872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.555436 (E_RNA) where: Base-Base interactions energy: -936.149 where: short stacking energy: -385.999 Base-Backbone interact. energy: -0.843 local terms energy: -381.563226 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -117.197 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1291.571065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.334030 (E_RNA) where: Base-Base interactions energy: -884.117 where: short stacking energy: -371.322 Base-Backbone interact. energy: -0.254 local terms energy: -407.962957 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -72.330 flat angles C4'-P-C4' energy: -81.789 flat angles P-C4'-P energy: -66.182 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1268.549715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.549715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.906161 (E_RNA) where: Base-Base interactions energy: -905.698 where: short stacking energy: -377.789 Base-Backbone interact. energy: -2.234 local terms energy: -361.974251 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -104.680 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1212.676635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.676635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.269678 (E_RNA) where: Base-Base interactions energy: -849.379 where: short stacking energy: -362.163 Base-Backbone interact. energy: 0.178 local terms energy: -364.068887 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -103.719 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1149.571541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.571541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.699485 (E_RNA) where: Base-Base interactions energy: -786.595 where: short stacking energy: -320.877 Base-Backbone interact. energy: -1.269 local terms energy: -362.835475 where: bonds (distance) C4'-P energy: -70.536 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -104.169 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1126.769652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.769652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.888346 (E_RNA) where: Base-Base interactions energy: -786.848 where: short stacking energy: -336.410 Base-Backbone interact. energy: -0.514 local terms energy: -340.526550 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -101.847 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1084.340179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.340179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.109220 (E_RNA) where: Base-Base interactions energy: -752.711 where: short stacking energy: -317.196 Base-Backbone interact. energy: -2.779 local terms energy: -331.619585 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -96.812 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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -985.803876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.803876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.826463 (E_RNA) where: Base-Base interactions energy: -670.471 where: short stacking energy: -269.898 Base-Backbone interact. energy: -2.409 local terms energy: -315.946826 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -885.616444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.304201 (E_RNA) where: Base-Base interactions energy: -610.507 where: short stacking energy: -253.413 Base-Backbone interact. energy: -0.909 local terms energy: -290.887939 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -65.842 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -937.514604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.514604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.522869 (E_RNA) where: Base-Base interactions energy: -649.275 where: short stacking energy: -274.154 Base-Backbone interact. energy: -0.974 local terms energy: -289.274091 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -80.239 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1321.061360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.061360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.329889 (E_RNA) where: Base-Base interactions energy: -930.444 where: short stacking energy: -392.377 Base-Backbone interact. energy: 0.545 local terms energy: -391.430992 where: bonds (distance) C4'-P energy: -74.732 bonds (distance) P-C4' energy: -71.174 flat angles C4'-P-C4' energy: -74.313 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -110.547 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1321.001599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.687688 (E_RNA) where: Base-Base interactions energy: -932.733 where: short stacking energy: -380.306 Base-Backbone interact. energy: -2.666 local terms energy: -386.288252 where: bonds (distance) C4'-P energy: -70.489 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -110.615 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1261.586462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.586462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.882122 (E_RNA) where: Base-Base interactions energy: -881.810 where: short stacking energy: -364.697 Base-Backbone interact. energy: -1.498 local terms energy: -379.574717 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -107.066 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1226.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.453702 (E_RNA) where: Base-Base interactions energy: -855.918 where: short stacking energy: -368.482 Base-Backbone interact. energy: -0.036 local terms energy: -371.498851 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -113.763 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1167.266059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.266059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.211209 (E_RNA) where: Base-Base interactions energy: -807.715 where: short stacking energy: -358.902 Base-Backbone interact. energy: -1.001 local terms energy: -359.494755 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -55.469 tors. eta vs tors. theta energy: -110.142 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1109.030086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.030086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.151042 (E_RNA) where: Base-Base interactions energy: -776.494 where: short stacking energy: -330.437 Base-Backbone interact. energy: -0.907 local terms energy: -332.750114 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -97.595 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1062.109019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.109019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.999061 (E_RNA) where: Base-Base interactions energy: -752.262 where: short stacking energy: -300.964 Base-Backbone interact. energy: -1.298 local terms energy: -310.439375 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -75.063 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -83.922 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -994.069374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.069374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.483868 (E_RNA) where: Base-Base interactions energy: -714.293 where: short stacking energy: -285.034 Base-Backbone interact. energy: 0.207 local terms energy: -283.398405 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -897.392540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.392540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.852916 (E_RNA) where: Base-Base interactions energy: -654.641 where: short stacking energy: -265.486 Base-Backbone interact. energy: 0.091 local terms energy: -250.303411 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 7.460 (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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -938.416343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.416343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.961495 (E_RNA) where: Base-Base interactions energy: -652.047 where: short stacking energy: -256.702 Base-Backbone interact. energy: -0.579 local terms energy: -288.335011 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -74.609 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1308.513943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.513943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.111791 (E_RNA) where: Base-Base interactions energy: -914.449 where: short stacking energy: -386.862 Base-Backbone interact. energy: -1.413 local terms energy: -393.250652 where: bonds (distance) C4'-P energy: -70.725 bonds (distance) P-C4' energy: -75.574 flat angles C4'-P-C4' energy: -77.957 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -115.332 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1289.149177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.149177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.330238 (E_RNA) where: Base-Base interactions energy: -899.402 where: short stacking energy: -387.381 Base-Backbone interact. energy: -0.968 local terms energy: -390.959975 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -76.800 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -57.071 tors. eta vs tors. theta energy: -115.869 Dist. restrs. and SS energy: 2.181 (S_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: 302 Temperature: 1.000000 Total energy: -1231.034674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.034674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.435955 (E_RNA) where: Base-Base interactions energy: -853.487 where: short stacking energy: -369.068 Base-Backbone interact. energy: -2.143 local terms energy: -375.806171 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -110.854 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1235.222031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.222031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.093175 (E_RNA) where: Base-Base interactions energy: -889.965 where: short stacking energy: -355.622 Base-Backbone interact. energy: -0.524 local terms energy: -345.604634 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -106.077 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1178.761523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.761523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.413211 (E_RNA) where: Base-Base interactions energy: -828.111 where: short stacking energy: -360.991 Base-Backbone interact. energy: -0.588 local terms energy: -350.714022 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -106.558 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1137.404577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.404577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.577960 (E_RNA) where: Base-Base interactions energy: -805.000 where: short stacking energy: -339.935 Base-Backbone interact. energy: 0.476 local terms energy: -336.054075 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -74.626 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -97.988 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1029.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.601136 (E_RNA) where: Base-Base interactions energy: -715.136 where: short stacking energy: -292.115 Base-Backbone interact. energy: 0.709 local terms energy: -317.174408 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -73.153 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1018.337362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.337362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.124717 (E_RNA) where: Base-Base interactions energy: -708.304 where: short stacking energy: -299.482 Base-Backbone interact. energy: -2.081 local terms energy: -310.738876 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -972.288541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.288541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.892127 (E_RNA) where: Base-Base interactions energy: -688.273 where: short stacking energy: -278.097 Base-Backbone interact. energy: -0.520 local terms energy: -286.098387 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -73.323 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -892.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.097123 (E_RNA) where: Base-Base interactions energy: -603.981 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.837 local terms energy: -296.279261 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1302.989912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.989912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.393989 (E_RNA) where: Base-Base interactions energy: -912.610 where: short stacking energy: -381.822 Base-Backbone interact. energy: -0.845 local terms energy: -389.939388 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -113.662 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1300.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.588031 (E_RNA) where: Base-Base interactions energy: -912.849 where: short stacking energy: -377.150 Base-Backbone interact. energy: -2.119 local terms energy: -387.619895 where: bonds (distance) C4'-P energy: -72.050 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -82.469 flat angles P-C4'-P energy: -59.219 tors. eta vs tors. theta energy: -108.939 Dist. restrs. and SS energy: 1.856 (S_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: 303 Temperature: 1.000000 Total energy: -1225.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.472648 (E_RNA) where: Base-Base interactions energy: -850.028 where: short stacking energy: -356.031 Base-Backbone interact. energy: -1.414 local terms energy: -375.030545 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1267.755519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.755519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.279473 (E_RNA) where: Base-Base interactions energy: -902.695 where: short stacking energy: -377.202 Base-Backbone interact. energy: -1.362 local terms energy: -364.222638 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -118.373 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1173.321835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.321835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.316091 (E_RNA) where: Base-Base interactions energy: -822.389 where: short stacking energy: -347.767 Base-Backbone interact. energy: -1.427 local terms energy: -350.500580 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -73.200 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -102.189 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1110.198665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.198665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.165461 (E_RNA) where: Base-Base interactions energy: -772.656 where: short stacking energy: -321.882 Base-Backbone interact. energy: -1.402 local terms energy: -339.107348 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -93.548 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1066.377055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.377055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.982490 (E_RNA) where: Base-Base interactions energy: -731.537 where: short stacking energy: -300.594 Base-Backbone interact. energy: -1.773 local terms energy: -335.672987 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -71.573 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1004.715031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.715031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.319420 (E_RNA) where: Base-Base interactions energy: -708.047 where: short stacking energy: -298.925 Base-Backbone interact. energy: -3.093 local terms energy: -297.179209 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -89.746 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -999.215524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.215524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.744600 (E_RNA) where: Base-Base interactions energy: -689.169 where: short stacking energy: -272.109 Base-Backbone interact. energy: -0.255 local terms energy: -314.319842 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -81.274 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -864.469087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.469087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.705381 (E_RNA) where: Base-Base interactions energy: -613.529 where: short stacking energy: -258.025 Base-Backbone interact. energy: 0.539 local terms energy: -256.715518 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1323.677675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.677675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.148567 (E_RNA) where: Base-Base interactions energy: -943.890 where: short stacking energy: -394.474 Base-Backbone interact. energy: 0.217 local terms energy: -380.476101 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -58.277 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1292.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.550954 (E_RNA) where: Base-Base interactions energy: -890.400 where: short stacking energy: -372.718 Base-Backbone interact. energy: -1.225 local terms energy: -400.926246 where: bonds (distance) C4'-P energy: -70.237 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -56.859 tors. eta vs tors. theta energy: -115.131 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1265.366589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.366589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.893991 (E_RNA) where: Base-Base interactions energy: -892.817 where: short stacking energy: -371.880 Base-Backbone interact. energy: -0.998 local terms energy: -372.078165 where: bonds (distance) C4'-P energy: -65.358 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -106.632 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1192.733762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.733762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.246777 (E_RNA) where: Base-Base interactions energy: -853.315 where: short stacking energy: -358.273 Base-Backbone interact. energy: -0.857 local terms energy: -339.075171 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -107.487 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1177.465594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.465594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.129520 (E_RNA) where: Base-Base interactions energy: -831.548 where: short stacking energy: -353.898 Base-Backbone interact. energy: -1.296 local terms energy: -346.286032 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -107.910 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1116.322874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.322874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.987133 (E_RNA) where: Base-Base interactions energy: -796.300 where: short stacking energy: -340.755 Base-Backbone interact. energy: -1.927 local terms energy: -319.760115 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -99.678 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1066.954997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.954997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.182294 (E_RNA) where: Base-Base interactions energy: -750.308 where: short stacking energy: -324.642 Base-Backbone interact. energy: 1.105 local terms energy: -318.979670 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -88.193 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1008.551138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.551138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.173475 (E_RNA) where: Base-Base interactions energy: -717.650 where: short stacking energy: -306.883 Base-Backbone interact. energy: -1.874 local terms energy: -292.649555 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -70.081 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -82.636 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -986.972893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.972893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.126446 (E_RNA) where: Base-Base interactions energy: -683.347 where: short stacking energy: -283.839 Base-Backbone interact. energy: 1.619 local terms energy: -307.397641 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -66.356 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -78.141 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -829.032262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.032262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.731493 (E_RNA) where: Base-Base interactions energy: -584.175 where: short stacking energy: -217.562 Base-Backbone interact. energy: 0.729 local terms energy: -251.285334 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -52.707 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1317.610394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.610394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.092850 (E_RNA) where: Base-Base interactions energy: -925.236 where: short stacking energy: -380.854 Base-Backbone interact. energy: -1.515 local terms energy: -391.342495 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -82.064 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -111.889 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1288.236764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.236764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.872514 (E_RNA) where: Base-Base interactions energy: -913.712 where: short stacking energy: -383.031 Base-Backbone interact. energy: 0.325 local terms energy: -375.485678 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -115.878 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1260.807609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.807609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.630647 (E_RNA) where: Base-Base interactions energy: -887.608 where: short stacking energy: -371.864 Base-Backbone interact. energy: -1.426 local terms energy: -372.596864 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -81.236 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -111.160 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1211.583124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.583124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.476868 (E_RNA) where: Base-Base interactions energy: -845.468 where: short stacking energy: -345.202 Base-Backbone interact. energy: -0.516 local terms energy: -366.492630 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -107.496 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1177.223196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.223196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.782737 (E_RNA) where: Base-Base interactions energy: -829.921 where: short stacking energy: -350.500 Base-Backbone interact. energy: 1.150 local terms energy: -349.011726 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -108.395 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1119.512625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.512625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.153589 (E_RNA) where: Base-Base interactions energy: -798.529 where: short stacking energy: -334.666 Base-Backbone interact. energy: -0.421 local terms energy: -321.203184 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -100.113 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1019.879002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.879002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.855865 (E_RNA) where: Base-Base interactions energy: -705.457 where: short stacking energy: -277.607 Base-Backbone interact. energy: -0.481 local terms energy: -318.917735 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 4.977 (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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1023.229553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.229553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.263517 (E_RNA) where: Base-Base interactions energy: -716.523 where: short stacking energy: -301.386 Base-Backbone interact. energy: -1.099 local terms energy: -311.642132 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -72.578 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -85.431 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -967.948487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.948487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.233257 (E_RNA) where: Base-Base interactions energy: -678.454 where: short stacking energy: -298.485 Base-Backbone interact. energy: -2.048 local terms energy: -292.731143 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -79.594 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -839.925160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.925160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.646315 (E_RNA) where: Base-Base interactions energy: -586.825 where: short stacking energy: -222.128 Base-Backbone interact. energy: 1.801 local terms energy: -260.622381 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 5.721 (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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1310.172654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.864226 (E_RNA) where: Base-Base interactions energy: -930.311 where: short stacking energy: -371.318 Base-Backbone interact. energy: -1.328 local terms energy: -379.226016 where: bonds (distance) C4'-P energy: -70.781 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -108.699 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1283.209373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.934006 (E_RNA) where: Base-Base interactions energy: -895.075 where: short stacking energy: -374.939 Base-Backbone interact. energy: -1.345 local terms energy: -387.514295 where: bonds (distance) C4'-P energy: -69.174 bonds (distance) P-C4' energy: -68.989 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -117.946 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1242.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.112569 (E_RNA) where: Base-Base interactions energy: -873.980 where: short stacking energy: -379.842 Base-Backbone interact. energy: 3.644 local terms energy: -372.776982 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -82.972 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -108.165 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1206.263265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.263265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.350765 (E_RNA) where: Base-Base interactions energy: -841.472 where: short stacking energy: -339.540 Base-Backbone interact. energy: -1.089 local terms energy: -364.789480 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -104.082 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1164.095470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.095470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.826373 (E_RNA) where: Base-Base interactions energy: -811.067 where: short stacking energy: -352.222 Base-Backbone interact. energy: -1.157 local terms energy: -352.602443 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -101.293 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1129.807853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.807853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.613004 (E_RNA) where: Base-Base interactions energy: -791.354 where: short stacking energy: -343.275 Base-Backbone interact. energy: -0.832 local terms energy: -338.426617 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -102.550 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1075.597422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.597422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.823253 (E_RNA) where: Base-Base interactions energy: -759.415 where: short stacking energy: -313.686 Base-Backbone interact. energy: -0.517 local terms energy: -318.891374 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -76.768 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -93.406 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1005.433862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.753583 (E_RNA) where: Base-Base interactions energy: -692.797 where: short stacking energy: -288.730 Base-Backbone interact. energy: -0.041 local terms energy: -316.915523 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -89.746 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -951.144439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.144439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.335801 (E_RNA) where: Base-Base interactions energy: -680.508 where: short stacking energy: -272.695 Base-Backbone interact. energy: -0.274 local terms energy: -272.553878 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -77.590 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -891.875282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.875282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.438371 (E_RNA) where: Base-Base interactions energy: -603.075 where: short stacking energy: -242.159 Base-Backbone interact. energy: 0.358 local terms energy: -298.721297 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1325.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.082561 (E_RNA) where: Base-Base interactions energy: -943.884 where: short stacking energy: -387.184 Base-Backbone interact. energy: 1.414 local terms energy: -383.612427 where: bonds (distance) C4'-P energy: -68.000 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -52.664 tors. eta vs tors. theta energy: -115.512 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1293.693746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.693746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.219193 (E_RNA) where: Base-Base interactions energy: -918.705 where: short stacking energy: -378.416 Base-Backbone interact. energy: -0.989 local terms energy: -375.524412 where: bonds (distance) C4'-P energy: -68.152 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -105.078 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1268.679254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.679254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.515433 (E_RNA) where: Base-Base interactions energy: -891.078 where: short stacking energy: -363.464 Base-Backbone interact. energy: -0.317 local terms energy: -378.120731 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -67.079 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -110.250 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1196.859994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.859994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.334788 (E_RNA) where: Base-Base interactions energy: -840.992 where: short stacking energy: -354.161 Base-Backbone interact. energy: 0.786 local terms energy: -358.128537 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -56.844 tors. eta vs tors. theta energy: -103.330 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1156.569886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.569886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.867360 (E_RNA) where: Base-Base interactions energy: -813.458 where: short stacking energy: -333.149 Base-Backbone interact. energy: -1.101 local terms energy: -343.308654 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -100.015 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1112.893970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.893970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.319452 (E_RNA) where: Base-Base interactions energy: -810.337 where: short stacking energy: -357.520 Base-Backbone interact. energy: -0.725 local terms energy: -302.257583 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -90.198 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1104.044315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.044315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.636706 (E_RNA) where: Base-Base interactions energy: -772.637 where: short stacking energy: -318.239 Base-Backbone interact. energy: -1.266 local terms energy: -333.733614 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -98.222 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1007.349228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.349228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.986899 (E_RNA) where: Base-Base interactions energy: -716.209 where: short stacking energy: -291.663 Base-Backbone interact. energy: -1.333 local terms energy: -293.444340 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -79.109 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -963.571656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.571656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.831005 (E_RNA) where: Base-Base interactions energy: -684.359 where: short stacking energy: -292.519 Base-Backbone interact. energy: 0.613 local terms energy: -282.084339 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -86.374 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -857.744914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.744914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.196248 (E_RNA) where: Base-Base interactions energy: -582.438 where: short stacking energy: -246.217 Base-Backbone interact. energy: 1.481 local terms energy: -283.239123 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1312.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.682041 (E_RNA) where: Base-Base interactions energy: -920.127 where: short stacking energy: -394.887 Base-Backbone interact. energy: -0.634 local terms energy: -391.921528 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -78.445 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -115.570 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1281.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.154915 (E_RNA) where: Base-Base interactions energy: -901.219 where: short stacking energy: -379.158 Base-Backbone interact. energy: 1.806 local terms energy: -382.741240 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -59.004 tors. eta vs tors. theta energy: -114.470 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1268.518524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.518524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.180246 (E_RNA) where: Base-Base interactions energy: -907.426 where: short stacking energy: -382.259 Base-Backbone interact. energy: 2.243 local terms energy: -364.996699 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -75.843 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -107.549 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1205.120612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.120612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.508807 (E_RNA) where: Base-Base interactions energy: -845.213 where: short stacking energy: -355.467 Base-Backbone interact. energy: -0.099 local terms energy: -361.196708 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -110.076 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1181.992325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.992325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.820835 (E_RNA) where: Base-Base interactions energy: -824.266 where: short stacking energy: -365.417 Base-Backbone interact. energy: -1.670 local terms energy: -356.885199 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -76.442 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -109.072 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1117.105759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.105759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.809153 (E_RNA) where: Base-Base interactions energy: -763.058 where: short stacking energy: -322.719 Base-Backbone interact. energy: -0.222 local terms energy: -355.528440 where: bonds (distance) C4'-P energy: -78.303 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -97.268 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1098.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.917306 (E_RNA) where: Base-Base interactions energy: -780.379 where: short stacking energy: -323.644 Base-Backbone interact. energy: 5.365 local terms energy: -325.903788 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -96.639 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1007.973094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.973094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.634354 (E_RNA) where: Base-Base interactions energy: -710.490 where: short stacking energy: -301.167 Base-Backbone interact. energy: 4.364 local terms energy: -306.508977 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -87.710 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1001.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.151980 (E_RNA) where: Base-Base interactions energy: -716.280 where: short stacking energy: -273.656 Base-Backbone interact. energy: 3.224 local terms energy: -289.095774 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -848.166569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.166569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.323663 (E_RNA) where: Base-Base interactions energy: -595.493 where: short stacking energy: -236.356 Base-Backbone interact. energy: -2.121 local terms energy: -258.710390 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. 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: -1321.905375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.905375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.324332 (E_RNA) where: Base-Base interactions energy: -941.200 where: short stacking energy: -381.976 Base-Backbone interact. energy: 0.874 local terms energy: -383.998199 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -83.291 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -111.912 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1310.880938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.880938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.928424 (E_RNA) where: Base-Base interactions energy: -935.785 where: short stacking energy: -374.510 Base-Backbone interact. energy: -1.018 local terms energy: -375.125759 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -60.004 tors. eta vs tors. theta energy: -109.933 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1264.531503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.531503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.399904 (E_RNA) where: Base-Base interactions energy: -895.896 where: short stacking energy: -367.308 Base-Backbone interact. energy: 1.930 local terms energy: -371.433712 where: bonds (distance) C4'-P energy: -72.187 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -107.982 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1201.630451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.630451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.588187 (E_RNA) where: Base-Base interactions energy: -838.105 where: short stacking energy: -352.203 Base-Backbone interact. energy: -1.850 local terms energy: -362.633999 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -80.292 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -105.835 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1154.713076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.713076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.739012 (E_RNA) where: Base-Base interactions energy: -805.154 where: short stacking energy: -333.069 Base-Backbone interact. energy: -0.473 local terms energy: -350.111887 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -103.533 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1122.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.270852 (E_RNA) where: Base-Base interactions energy: -765.632 where: short stacking energy: -330.821 Base-Backbone interact. energy: -1.744 local terms energy: -355.895309 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -93.377 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1111.352031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.352031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.059858 (E_RNA) where: Base-Base interactions energy: -803.881 where: short stacking energy: -333.031 Base-Backbone interact. energy: 3.945 local terms energy: -314.123229 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -98.846 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1013.334084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.334084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.025056 (E_RNA) where: Base-Base interactions energy: -706.264 where: short stacking energy: -287.116 Base-Backbone interact. energy: -0.805 local terms energy: -311.956263 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -69.954 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -925.128364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.128364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.842951 (E_RNA) where: Base-Base interactions energy: -652.889 where: short stacking energy: -264.304 Base-Backbone interact. energy: 1.132 local terms energy: -277.086245 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -72.974 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -64.398 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -838.778752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.778752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.496414 (E_RNA) where: Base-Base interactions energy: -583.280 where: short stacking energy: -234.692 Base-Backbone interact. energy: -2.285 local terms energy: -263.931234 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 10.718 (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: 310 Temperature: 0.900000 Total energy: -1329.629282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.629282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.015290 (E_RNA) where: Base-Base interactions energy: -945.049 where: short stacking energy: -384.828 Base-Backbone interact. energy: -0.521 local terms energy: -385.445195 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -61.101 tors. eta vs tors. theta energy: -112.685 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1300.220358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.220358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.911274 (E_RNA) where: Base-Base interactions energy: -929.949 where: short stacking energy: -383.031 Base-Backbone interact. energy: -0.915 local terms energy: -370.046716 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -112.801 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1219.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.260366 (E_RNA) where: Base-Base interactions energy: -851.308 where: short stacking energy: -366.581 Base-Backbone interact. energy: -1.155 local terms energy: -368.796881 where: bonds (distance) C4'-P energy: -72.902 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -108.199 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1249.872075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.872075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.344155 (E_RNA) where: Base-Base interactions energy: -885.566 where: short stacking energy: -365.729 Base-Backbone interact. energy: 1.000 local terms energy: -365.778597 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -106.897 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1179.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.417453 (E_RNA) where: Base-Base interactions energy: -820.929 where: short stacking energy: -366.371 Base-Backbone interact. energy: -0.996 local terms energy: -358.493234 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1120.395676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.395676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.031110 (E_RNA) where: Base-Base interactions energy: -791.675 where: short stacking energy: -317.142 Base-Backbone interact. energy: 0.249 local terms energy: -329.605513 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1073.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.131742 (E_RNA) where: Base-Base interactions energy: -767.387 where: short stacking energy: -318.081 Base-Backbone interact. energy: 1.619 local terms energy: -308.363719 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1038.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.366759 (E_RNA) where: Base-Base interactions energy: -737.740 where: short stacking energy: -307.970 Base-Backbone interact. energy: -1.942 local terms energy: -303.685166 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -87.658 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -940.116052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.116052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.964223 (E_RNA) where: Base-Base interactions energy: -668.072 where: short stacking energy: -272.078 Base-Backbone interact. energy: -1.864 local terms energy: -272.028255 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -75.027 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -846.589414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.589414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.044729 (E_RNA) where: Base-Base interactions energy: -589.406 where: short stacking energy: -235.031 Base-Backbone interact. energy: -1.025 local terms energy: -264.613423 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1312.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.962515 (E_RNA) where: Base-Base interactions energy: -944.908 where: short stacking energy: -390.109 Base-Backbone interact. energy: 2.903 local terms energy: -371.957641 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -62.056 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -114.294 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1294.165188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.165188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.761094 (E_RNA) where: Base-Base interactions energy: -904.428 where: short stacking energy: -373.108 Base-Backbone interact. energy: 1.656 local terms energy: -391.989667 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1207.216867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.216867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.258763 (E_RNA) where: Base-Base interactions energy: -833.725 where: short stacking energy: -365.729 Base-Backbone interact. energy: -0.682 local terms energy: -375.852285 where: bonds (distance) C4'-P energy: -66.368 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -80.008 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -105.807 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1234.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.535837 (E_RNA) where: Base-Base interactions energy: -875.826 where: short stacking energy: -361.188 Base-Backbone interact. energy: 0.041 local terms energy: -359.751112 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -109.515 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1164.192127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.192127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.919409 (E_RNA) where: Base-Base interactions energy: -812.933 where: short stacking energy: -342.260 Base-Backbone interact. energy: -0.188 local terms energy: -351.798997 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -96.153 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1076.944521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.944521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.221659 (E_RNA) where: Base-Base interactions energy: -727.230 where: short stacking energy: -310.568 Base-Backbone interact. energy: -2.432 local terms energy: -351.559375 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1078.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.804983 (E_RNA) where: Base-Base interactions energy: -749.089 where: short stacking energy: -312.994 Base-Backbone interact. energy: -0.670 local terms energy: -330.045551 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -79.353 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1025.427403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.427403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.308022 (E_RNA) where: Base-Base interactions energy: -723.990 where: short stacking energy: -303.728 Base-Backbone interact. energy: 0.542 local terms energy: -307.860467 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -87.904 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. 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: -924.712430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.712430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.498113 (E_RNA) where: Base-Base interactions energy: -662.093 where: short stacking energy: -276.331 Base-Backbone interact. energy: -0.383 local terms energy: -264.022134 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -852.816428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.816428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.708050 (E_RNA) where: Base-Base interactions energy: -607.995 where: short stacking energy: -244.309 Base-Backbone interact. energy: 0.030 local terms energy: -255.743273 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1320.446025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.446025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.990613 (E_RNA) where: Base-Base interactions energy: -923.966 where: short stacking energy: -390.984 Base-Backbone interact. energy: -0.625 local terms energy: -396.399746 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -62.731 tors. eta vs tors. theta energy: -113.492 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1290.887995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.887995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.649630 (E_RNA) where: Base-Base interactions energy: -910.929 where: short stacking energy: -374.395 Base-Backbone interact. energy: -1.124 local terms energy: -380.595977 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -110.505 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1274.244228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.244228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.632956 (E_RNA) where: Base-Base interactions energy: -900.325 where: short stacking energy: -371.053 Base-Backbone interact. energy: 0.714 local terms energy: -375.021200 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -107.418 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1182.484717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.484717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.105709 (E_RNA) where: Base-Base interactions energy: -814.097 where: short stacking energy: -346.468 Base-Backbone interact. energy: 0.227 local terms energy: -369.235323 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -107.167 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1130.259806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.259806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.304859 (E_RNA) where: Base-Base interactions energy: -796.969 where: short stacking energy: -335.349 Base-Backbone interact. energy: -1.521 local terms energy: -335.815182 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1129.830546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.830546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.570262 (E_RNA) where: Base-Base interactions energy: -776.190 where: short stacking energy: -333.674 Base-Backbone interact. energy: -0.720 local terms energy: -353.660825 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -103.814 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1132.754503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.754503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.843659 (E_RNA) where: Base-Base interactions energy: -792.908 where: short stacking energy: -337.548 Base-Backbone interact. energy: -0.542 local terms energy: -340.393601 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -103.838 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1016.159281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.159281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.554215 (E_RNA) where: Base-Base interactions energy: -692.180 where: short stacking energy: -302.677 Base-Backbone interact. energy: -1.094 local terms energy: -324.280221 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -918.813657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.230191 (E_RNA) where: Base-Base interactions energy: -660.025 where: short stacking energy: -243.767 Base-Backbone interact. energy: -1.300 local terms energy: -259.904831 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -846.327674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.327674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.805332 (E_RNA) where: Base-Base interactions energy: -608.337 where: short stacking energy: -251.450 Base-Backbone interact. energy: 6.028 local terms energy: -251.496488 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1315.090764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.090764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.648049 (E_RNA) where: Base-Base interactions energy: -924.628 where: short stacking energy: -388.564 Base-Backbone interact. energy: -0.180 local terms energy: -390.840295 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -84.321 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1292.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.910463 (E_RNA) where: Base-Base interactions energy: -907.604 where: short stacking energy: -365.895 Base-Backbone interact. energy: -0.952 local terms energy: -384.355182 where: bonds (distance) C4'-P energy: -76.411 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -110.161 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1257.994772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.994772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.861440 (E_RNA) where: Base-Base interactions energy: -869.142 where: short stacking energy: -364.240 Base-Backbone interact. energy: -2.376 local terms energy: -387.343396 where: bonds (distance) C4'-P energy: -73.258 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -79.704 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -111.406 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1186.135912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.135912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.052308 (E_RNA) where: Base-Base interactions energy: -826.953 where: short stacking energy: -349.052 Base-Backbone interact. energy: 0.146 local terms energy: -360.245604 where: bonds (distance) C4'-P energy: -69.500 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -107.955 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1148.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.683028 (E_RNA) where: Base-Base interactions energy: -787.282 where: short stacking energy: -327.829 Base-Backbone interact. energy: -3.381 local terms energy: -359.020188 where: bonds (distance) C4'-P energy: -65.334 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -101.467 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1133.028969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.028969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.332637 (E_RNA) where: Base-Base interactions energy: -815.180 where: short stacking energy: -353.168 Base-Backbone interact. energy: 5.811 local terms energy: -324.963402 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -100.887 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1108.129943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.129943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.730114 (E_RNA) where: Base-Base interactions energy: -786.042 where: short stacking energy: -325.361 Base-Backbone interact. energy: -1.314 local terms energy: -321.373931 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -92.472 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1047.233085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.233085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.812050 (E_RNA) where: Base-Base interactions energy: -736.608 where: short stacking energy: -313.292 Base-Backbone interact. energy: -0.717 local terms energy: -312.486900 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -93.844 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -908.681929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.681929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.473896 (E_RNA) where: Base-Base interactions energy: -633.434 where: short stacking energy: -255.450 Base-Backbone interact. energy: 0.974 local terms energy: -279.014139 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -832.878480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.878480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.084353 (E_RNA) where: Base-Base interactions energy: -587.632 where: short stacking energy: -253.552 Base-Backbone interact. energy: 0.218 local terms energy: -256.670450 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 11.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1317.653723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.653723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.951064 (E_RNA) where: Base-Base interactions energy: -929.724 where: short stacking energy: -385.503 Base-Backbone interact. energy: 1.039 local terms energy: -389.266012 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -108.854 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1290.594992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.594992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.538622 (E_RNA) where: Base-Base interactions energy: -896.443 where: short stacking energy: -376.420 Base-Backbone interact. energy: -0.345 local terms energy: -394.750733 where: bonds (distance) C4'-P energy: -73.496 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -115.477 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1257.797830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.797830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.972889 (E_RNA) where: Base-Base interactions energy: -880.123 where: short stacking energy: -367.332 Base-Backbone interact. energy: 2.047 local terms energy: -379.897212 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -76.914 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -113.551 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1177.416898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.416898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.102629 (E_RNA) where: Base-Base interactions energy: -828.023 where: short stacking energy: -349.111 Base-Backbone interact. energy: -4.627 local terms energy: -345.453120 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -102.447 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1179.273282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.273282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.513691 (E_RNA) where: Base-Base interactions energy: -826.685 where: short stacking energy: -342.088 Base-Backbone interact. energy: -0.706 local terms energy: -352.123007 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -63.937 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -101.112 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1072.612750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.612750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.230220 (E_RNA) where: Base-Base interactions energy: -739.170 where: short stacking energy: -307.327 Base-Backbone interact. energy: 3.668 local terms energy: -341.728086 where: bonds (distance) C4'-P energy: -71.555 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -73.687 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1112.215177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.215177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.412543 (E_RNA) where: Base-Base interactions energy: -775.994 where: short stacking energy: -336.454 Base-Backbone interact. energy: 1.837 local terms energy: -339.255037 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -97.696 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1040.856333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.856333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.924836 (E_RNA) where: Base-Base interactions energy: -735.368 where: short stacking energy: -316.584 Base-Backbone interact. energy: -1.385 local terms energy: -307.171687 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -94.978 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -891.770459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.770459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.947175 (E_RNA) where: Base-Base interactions energy: -625.432 where: short stacking energy: -247.121 Base-Backbone interact. energy: 1.843 local terms energy: -273.358289 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -911.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.423880 (E_RNA) where: Base-Base interactions energy: -649.013 where: short stacking energy: -265.319 Base-Backbone interact. energy: -0.907 local terms energy: -262.503670 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1323.442988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.442988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.845741 (E_RNA) where: Base-Base interactions energy: -942.060 where: short stacking energy: -379.592 Base-Backbone interact. energy: 0.528 local terms energy: -382.313333 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -69.567 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -112.495 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1276.511886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.511886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.490621 (E_RNA) where: Base-Base interactions energy: -915.330 where: short stacking energy: -380.553 Base-Backbone interact. energy: -1.313 local terms energy: -360.847707 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -79.104 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -112.191 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1257.341310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.341310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.936801 (E_RNA) where: Base-Base interactions energy: -884.364 where: short stacking energy: -377.369 Base-Backbone interact. energy: 2.187 local terms energy: -375.760317 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -84.875 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1169.538539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.538539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.669624 (E_RNA) where: Base-Base interactions energy: -816.103 where: short stacking energy: -341.328 Base-Backbone interact. energy: 3.347 local terms energy: -357.913599 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -75.595 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -95.479 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1167.148129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.148129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.434780 (E_RNA) where: Base-Base interactions energy: -811.086 where: short stacking energy: -340.451 Base-Backbone interact. energy: -1.193 local terms energy: -356.155990 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -103.757 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1129.724429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.724429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.774284 (E_RNA) where: Base-Base interactions energy: -800.152 where: short stacking energy: -341.810 Base-Backbone interact. energy: -0.385 local terms energy: -330.237839 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -100.389 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1063.429080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.429080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.120716 (E_RNA) where: Base-Base interactions energy: -728.720 where: short stacking energy: -297.209 Base-Backbone interact. energy: 1.141 local terms energy: -337.541585 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -71.988 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -90.754 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1013.815378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.815378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.727048 (E_RNA) where: Base-Base interactions energy: -697.932 where: short stacking energy: -284.574 Base-Backbone interact. energy: 1.390 local terms energy: -320.184906 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -75.855 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -916.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.361651 (E_RNA) where: Base-Base interactions energy: -645.068 where: short stacking energy: -259.879 Base-Backbone interact. energy: 3.687 local terms energy: -280.980415 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -59.197 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -923.554826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.554826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.375162 (E_RNA) where: Base-Base interactions energy: -649.102 where: short stacking energy: -269.128 Base-Backbone interact. energy: -0.509 local terms energy: -276.764440 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -81.018 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1319.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.743704 (E_RNA) where: Base-Base interactions energy: -937.258 where: short stacking energy: -403.825 Base-Backbone interact. energy: 0.281 local terms energy: -382.766630 where: bonds (distance) C4'-P energy: -69.783 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -56.856 tors. eta vs tors. theta energy: -109.002 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1268.825951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.825951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.211834 (E_RNA) where: Base-Base interactions energy: -895.471 where: short stacking energy: -379.318 Base-Backbone interact. energy: -4.450 local terms energy: -369.290683 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -74.300 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -117.309 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1217.366239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.366239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.866093 (E_RNA) where: Base-Base interactions energy: -844.949 where: short stacking energy: -368.396 Base-Backbone interact. energy: -0.201 local terms energy: -372.716497 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -85.763 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -102.959 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1243.288783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.288783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.928663 (E_RNA) where: Base-Base interactions energy: -895.354 where: short stacking energy: -368.646 Base-Backbone interact. energy: -1.251 local terms energy: -347.323987 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -108.670 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1184.115347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.115347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.852575 (E_RNA) where: Base-Base interactions energy: -815.994 where: short stacking energy: -353.276 Base-Backbone interact. energy: -0.368 local terms energy: -368.490439 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -109.489 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1142.971748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.971748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.732053 (E_RNA) where: Base-Base interactions energy: -815.201 where: short stacking energy: -359.789 Base-Backbone interact. energy: -2.731 local terms energy: -325.800102 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -100.859 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1062.413078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.413078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.545262 (E_RNA) where: Base-Base interactions energy: -732.215 where: short stacking energy: -311.359 Base-Backbone interact. energy: 1.681 local terms energy: -334.010879 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -95.994 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1020.816117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.816117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.309545 (E_RNA) where: Base-Base interactions energy: -714.656 where: short stacking energy: -299.194 Base-Backbone interact. energy: 0.182 local terms energy: -309.834979 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: 3.493 (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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -970.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.582239 (E_RNA) where: Base-Base interactions energy: -694.407 where: short stacking energy: -271.150 Base-Backbone interact. energy: 0.392 local terms energy: -277.567545 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -872.760623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.760623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.433559 (E_RNA) where: Base-Base interactions energy: -610.514 where: short stacking energy: -244.903 Base-Backbone interact. energy: -1.109 local terms energy: -267.810772 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1320.486447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.486447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.620407 (E_RNA) where: Base-Base interactions energy: -923.493 where: short stacking energy: -378.947 Base-Backbone interact. energy: -1.113 local terms energy: -397.014494 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -115.341 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1285.269602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.269602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.892982 (E_RNA) where: Base-Base interactions energy: -908.951 where: short stacking energy: -379.277 Base-Backbone interact. energy: -1.117 local terms energy: -375.825627 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -113.316 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1210.927291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.927291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.957623 (E_RNA) where: Base-Base interactions energy: -836.252 where: short stacking energy: -358.600 Base-Backbone interact. energy: 0.069 local terms energy: -375.774502 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -104.286 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1244.345763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.345763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.987839 (E_RNA) where: Base-Base interactions energy: -891.664 where: short stacking energy: -359.982 Base-Backbone interact. energy: -2.479 local terms energy: -350.844689 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -110.452 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1189.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.827550 (E_RNA) where: Base-Base interactions energy: -852.569 where: short stacking energy: -362.035 Base-Backbone interact. energy: -0.493 local terms energy: -336.765410 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -50.658 tors. eta vs tors. theta energy: -108.092 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1138.207231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.207231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.620536 (E_RNA) where: Base-Base interactions energy: -809.626 where: short stacking energy: -334.141 Base-Backbone interact. energy: 0.292 local terms energy: -330.286980 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -102.531 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1043.652070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.652070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.245885 (E_RNA) where: Base-Base interactions energy: -720.059 where: short stacking energy: -308.939 Base-Backbone interact. energy: -2.915 local terms energy: -323.271651 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -78.930 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -985.311802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.311802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.515806 (E_RNA) where: Base-Base interactions energy: -686.305 where: short stacking energy: -290.174 Base-Backbone interact. energy: -0.543 local terms energy: -304.668383 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -961.906216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.906216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.620191 (E_RNA) where: Base-Base interactions energy: -668.466 where: short stacking energy: -278.234 Base-Backbone interact. energy: 1.941 local terms energy: -297.095534 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -81.102 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -851.415465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.415465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.095063 (E_RNA) where: Base-Base interactions energy: -596.182 where: short stacking energy: -252.606 Base-Backbone interact. energy: -1.632 local terms energy: -261.281054 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1303.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.154297 (E_RNA) where: Base-Base interactions energy: -914.145 where: short stacking energy: -380.058 Base-Backbone interact. energy: -0.819 local terms energy: -390.190478 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -116.745 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1294.054398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.054398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.712051 (E_RNA) where: Base-Base interactions energy: -906.857 where: short stacking energy: -382.360 Base-Backbone interact. energy: -1.304 local terms energy: -386.550857 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -113.479 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1256.876211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.876211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.004565 (E_RNA) where: Base-Base interactions energy: -879.566 where: short stacking energy: -361.930 Base-Backbone interact. energy: -1.918 local terms energy: -376.520806 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -85.939 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -114.003 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1171.538386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.538386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.323515 (E_RNA) where: Base-Base interactions energy: -828.051 where: short stacking energy: -363.097 Base-Backbone interact. energy: -1.135 local terms energy: -343.137699 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -73.125 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1150.100808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.100808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.418980 (E_RNA) where: Base-Base interactions energy: -811.612 where: short stacking energy: -333.621 Base-Backbone interact. energy: -0.005 local terms energy: -340.801324 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -109.014 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1142.464225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.464225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.079928 (E_RNA) where: Base-Base interactions energy: -807.288 where: short stacking energy: -346.362 Base-Backbone interact. energy: 0.956 local terms energy: -336.748189 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -100.291 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1068.171320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.171320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.949605 (E_RNA) where: Base-Base interactions energy: -736.586 where: short stacking energy: -299.519 Base-Backbone interact. energy: -1.542 local terms energy: -330.822256 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1025.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.902309 (E_RNA) where: Base-Base interactions energy: -715.060 where: short stacking energy: -308.698 Base-Backbone interact. energy: 1.053 local terms energy: -312.895023 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: 1.784 (S_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: 318 Temperature: 1.300000 Total energy: -921.438355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.438355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.217590 (E_RNA) where: Base-Base interactions energy: -648.855 where: short stacking energy: -280.921 Base-Backbone interact. energy: -0.442 local terms energy: -280.921009 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: 8.779 (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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -928.648300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.892395 (E_RNA) where: Base-Base interactions energy: -662.474 where: short stacking energy: -257.889 Base-Backbone interact. energy: -1.546 local terms energy: -266.872580 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1296.561748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.561748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.238768 (E_RNA) where: Base-Base interactions energy: -900.134 where: short stacking energy: -380.697 Base-Backbone interact. energy: -1.298 local terms energy: -395.806453 where: bonds (distance) C4'-P energy: -73.853 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -118.258 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1283.359188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.489084 (E_RNA) where: Base-Base interactions energy: -906.633 where: short stacking energy: -382.085 Base-Backbone interact. energy: -0.609 local terms energy: -379.247091 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -115.258 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1273.305022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.305022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.961479 (E_RNA) where: Base-Base interactions energy: -910.731 where: short stacking energy: -374.746 Base-Backbone interact. energy: -0.301 local terms energy: -362.928996 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -109.191 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1202.393571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.393571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.436298 (E_RNA) where: Base-Base interactions energy: -823.260 where: short stacking energy: -359.342 Base-Backbone interact. energy: -0.535 local terms energy: -379.640915 where: bonds (distance) C4'-P energy: -78.204 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -55.997 tors. eta vs tors. theta energy: -105.858 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1169.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.745617 (E_RNA) where: Base-Base interactions energy: -819.246 where: short stacking energy: -348.761 Base-Backbone interact. energy: -2.132 local terms energy: -349.367830 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -108.254 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1092.885151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.885151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.461980 (E_RNA) where: Base-Base interactions energy: -782.923 where: short stacking energy: -311.800 Base-Backbone interact. energy: 0.298 local terms energy: -312.837810 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -93.494 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1091.526870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.526870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.095965 (E_RNA) where: Base-Base interactions energy: -770.240 where: short stacking energy: -315.852 Base-Backbone interact. energy: 1.944 local terms energy: -323.799524 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -94.623 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -997.047300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.047300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.340555 (E_RNA) where: Base-Base interactions energy: -688.495 where: short stacking energy: -293.002 Base-Backbone interact. energy: 1.512 local terms energy: -313.357510 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -82.564 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -895.349496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.349496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.673323 (E_RNA) where: Base-Base interactions energy: -614.073 where: short stacking energy: -240.004 Base-Backbone interact. energy: -0.095 local terms energy: -286.505205 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -923.592919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.592919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.033586 (E_RNA) where: Base-Base interactions energy: -640.844 where: short stacking energy: -263.386 Base-Backbone interact. energy: -2.034 local terms energy: -283.156141 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -77.804 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1315.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.749446 (E_RNA) where: Base-Base interactions energy: -913.684 where: short stacking energy: -382.234 Base-Backbone interact. energy: -0.471 local terms energy: -401.594785 where: bonds (distance) C4'-P energy: -76.373 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -118.262 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1309.129746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.129746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.971622 (E_RNA) where: Base-Base interactions energy: -928.078 where: short stacking energy: -385.662 Base-Backbone interact. energy: 0.392 local terms energy: -382.285029 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -78.019 flat angles C4'-P-C4' energy: -76.286 flat angles P-C4'-P energy: -61.102 tors. eta vs tors. theta energy: -102.932 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1268.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.374225 (E_RNA) where: Base-Base interactions energy: -888.682 where: short stacking energy: -358.840 Base-Backbone interact. energy: 0.081 local terms energy: -380.773728 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -83.518 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -103.072 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1205.018775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.018775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.776784 (E_RNA) where: Base-Base interactions energy: -831.872 where: short stacking energy: -357.448 Base-Backbone interact. energy: -0.397 local terms energy: -373.507873 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -75.345 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -55.673 tors. eta vs tors. theta energy: -111.463 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1133.248783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.248783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.409738 (E_RNA) where: Base-Base interactions energy: -787.139 where: short stacking energy: -322.850 Base-Backbone interact. energy: -2.491 local terms energy: -345.780068 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -98.299 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1123.479412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.479412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.307835 (E_RNA) where: Base-Base interactions energy: -789.546 where: short stacking energy: -330.271 Base-Backbone interact. energy: -1.519 local terms energy: -333.242196 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -100.619 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1104.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.222748 (E_RNA) where: Base-Base interactions energy: -761.384 where: short stacking energy: -322.211 Base-Backbone interact. energy: 0.178 local terms energy: -344.016533 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -78.302 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -96.490 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1000.031290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.031290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.623727 (E_RNA) where: Base-Base interactions energy: -694.392 where: short stacking energy: -292.854 Base-Backbone interact. energy: -1.238 local terms energy: -307.992839 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -79.591 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -868.651002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.651002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.953547 (E_RNA) where: Base-Base interactions energy: -623.416 where: short stacking energy: -267.365 Base-Backbone interact. energy: 1.853 local terms energy: -258.390156 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 11.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -911.769510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.769510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.783025 (E_RNA) where: Base-Base interactions energy: -649.147 where: short stacking energy: -253.455 Base-Backbone interact. energy: -1.632 local terms energy: -267.004080 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1321.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.706540 (E_RNA) where: Base-Base interactions energy: -941.554 where: short stacking energy: -390.311 Base-Backbone interact. energy: -0.921 local terms energy: -380.231715 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -85.134 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1302.083835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.083835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.646316 (E_RNA) where: Base-Base interactions energy: -921.766 where: short stacking energy: -375.092 Base-Backbone interact. energy: -0.902 local terms energy: -379.977836 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -80.936 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -104.540 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1254.295043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.295043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.550749 (E_RNA) where: Base-Base interactions energy: -894.389 where: short stacking energy: -374.004 Base-Backbone interact. energy: -2.097 local terms energy: -358.064773 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -107.782 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1208.968363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.968363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.681787 (E_RNA) where: Base-Base interactions energy: -847.476 where: short stacking energy: -360.884 Base-Backbone interact. energy: -0.611 local terms energy: -361.595277 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -74.451 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -109.166 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1131.433900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.433900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.741669 (E_RNA) where: Base-Base interactions energy: -794.686 where: short stacking energy: -330.531 Base-Backbone interact. energy: -0.443 local terms energy: -337.612753 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -57.300 tors. eta vs tors. theta energy: -88.644 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1129.054181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.054181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.059760 (E_RNA) where: Base-Base interactions energy: -805.988 where: short stacking energy: -350.380 Base-Backbone interact. energy: -1.179 local terms energy: -322.892653 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -99.275 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1122.948630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.948630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.560912 (E_RNA) where: Base-Base interactions energy: -804.466 where: short stacking energy: -352.011 Base-Backbone interact. energy: 0.949 local terms energy: -320.043780 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -106.950 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1014.298045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.298045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.117795 (E_RNA) where: Base-Base interactions energy: -685.681 where: short stacking energy: -298.584 Base-Backbone interact. energy: -1.523 local terms energy: -332.913733 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -90.137 Dist. restrs. and SS energy: 5.820 (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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -870.145815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.145815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.548814 (E_RNA) where: Base-Base interactions energy: -601.978 where: short stacking energy: -222.343 Base-Backbone interact. energy: -0.922 local terms energy: -274.648258 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -875.839478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.839478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.291431 (E_RNA) where: Base-Base interactions energy: -612.721 where: short stacking energy: -251.278 Base-Backbone interact. energy: 3.744 local terms energy: -270.313916 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -63.774 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1325.900156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.900156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.180617 (E_RNA) where: Base-Base interactions energy: -947.517 where: short stacking energy: -389.157 Base-Backbone interact. energy: -1.536 local terms energy: -378.127186 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -73.810 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -115.419 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1294.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.034202 (E_RNA) where: Base-Base interactions energy: -909.391 where: short stacking energy: -376.663 Base-Backbone interact. energy: 2.657 local terms energy: -388.299441 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -110.124 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1272.768836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.518010 (E_RNA) where: Base-Base interactions energy: -892.400 where: short stacking energy: -383.252 Base-Backbone interact. energy: -0.720 local terms energy: -380.397626 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -79.427 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -110.828 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1210.083349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.083349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.703012 (E_RNA) where: Base-Base interactions energy: -840.516 where: short stacking energy: -362.002 Base-Backbone interact. energy: -0.707 local terms energy: -369.479986 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -109.705 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1138.880708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.880708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.435243 (E_RNA) where: Base-Base interactions energy: -795.989 where: short stacking energy: -352.314 Base-Backbone interact. energy: -1.051 local terms energy: -342.394809 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1089.964953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.232673 (E_RNA) where: Base-Base interactions energy: -759.819 where: short stacking energy: -309.669 Base-Backbone interact. energy: -1.032 local terms energy: -330.381800 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -86.011 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1118.680763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.680763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.725683 (E_RNA) where: Base-Base interactions energy: -777.314 where: short stacking energy: -342.687 Base-Backbone interact. energy: -0.696 local terms energy: -341.715982 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -108.719 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1010.525656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.525656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.455513 (E_RNA) where: Base-Base interactions energy: -713.883 where: short stacking energy: -306.337 Base-Backbone interact. energy: -1.909 local terms energy: -297.663708 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -88.384 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -900.751412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.751412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.906985 (E_RNA) where: Base-Base interactions energy: -638.780 where: short stacking energy: -266.473 Base-Backbone interact. energy: -1.401 local terms energy: -270.726305 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -826.460238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.460238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.895748 (E_RNA) where: Base-Base interactions energy: -556.602 where: short stacking energy: -234.213 Base-Backbone interact. energy: -0.683 local terms energy: -275.610767 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -55.078 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1325.549867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.549867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.943147 (E_RNA) where: Base-Base interactions energy: -947.965 where: short stacking energy: -390.119 Base-Backbone interact. energy: -2.975 local terms energy: -375.003007 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -115.079 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1283.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.864530 (E_RNA) where: Base-Base interactions energy: -904.902 where: short stacking energy: -372.087 Base-Backbone interact. energy: -2.603 local terms energy: -376.359735 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -107.473 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1270.874772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.874772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.350450 (E_RNA) where: Base-Base interactions energy: -910.108 where: short stacking energy: -368.901 Base-Backbone interact. energy: 1.736 local terms energy: -363.978947 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -75.388 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -110.632 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1222.439344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.439344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.777525 (E_RNA) where: Base-Base interactions energy: -858.000 where: short stacking energy: -373.930 Base-Backbone interact. energy: -0.728 local terms energy: -364.049945 where: bonds (distance) C4'-P energy: -68.358 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -115.400 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1135.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.652186 (E_RNA) where: Base-Base interactions energy: -813.356 where: short stacking energy: -345.567 Base-Backbone interact. energy: -0.236 local terms energy: -322.060862 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -78.446 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -102.241 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1123.262174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.262174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.223891 (E_RNA) where: Base-Base interactions energy: -787.530 where: short stacking energy: -325.717 Base-Backbone interact. energy: 0.151 local terms energy: -336.844390 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -100.482 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1082.118700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.118700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.904377 (E_RNA) where: Base-Base interactions energy: -741.211 where: short stacking energy: -319.138 Base-Backbone interact. energy: -0.740 local terms energy: -340.953048 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -92.416 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1016.442125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.442125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.287789 (E_RNA) where: Base-Base interactions energy: -705.353 where: short stacking energy: -303.285 Base-Backbone interact. energy: 0.727 local terms energy: -316.661395 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 4.846 (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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -945.343608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.343608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.115659 (E_RNA) where: Base-Base interactions energy: -668.804 where: short stacking energy: -278.180 Base-Backbone interact. energy: -1.129 local terms energy: -277.182639 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -69.384 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -883.513447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.513447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.929477 (E_RNA) where: Base-Base interactions energy: -613.340 where: short stacking energy: -253.534 Base-Backbone interact. energy: -0.614 local terms energy: -275.975230 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1327.290143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.290143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.598016 (E_RNA) where: Base-Base interactions energy: -952.380 where: short stacking energy: -399.225 Base-Backbone interact. energy: -1.288 local terms energy: -374.930442 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -81.344 flat angles P-C4'-P energy: -57.948 tors. eta vs tors. theta energy: -112.446 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1312.129930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.129930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.569359 (E_RNA) where: Base-Base interactions energy: -928.715 where: short stacking energy: -387.461 Base-Backbone interact. energy: -2.946 local terms energy: -380.909144 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -54.090 tors. eta vs tors. theta energy: -116.335 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1283.066772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.066772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.738817 (E_RNA) where: Base-Base interactions energy: -911.544 where: short stacking energy: -383.998 Base-Backbone interact. energy: -0.275 local terms energy: -372.919715 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -112.868 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1236.956136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.956136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.794653 (E_RNA) where: Base-Base interactions energy: -868.446 where: short stacking energy: -383.141 Base-Backbone interact. energy: -1.005 local terms energy: -368.343872 where: bonds (distance) C4'-P energy: -69.711 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -113.759 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1135.302301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.302301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.297931 (E_RNA) where: Base-Base interactions energy: -786.084 where: short stacking energy: -341.099 Base-Backbone interact. energy: 0.555 local terms energy: -350.769378 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1093.912142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.912142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.207918 (E_RNA) where: Base-Base interactions energy: -773.242 where: short stacking energy: -318.202 Base-Backbone interact. energy: -0.576 local terms energy: -324.389511 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -71.337 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -89.129 Dist. restrs. and SS energy: 4.296 (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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1064.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.531367 (E_RNA) where: Base-Base interactions energy: -740.136 where: short stacking energy: -337.949 Base-Backbone interact. energy: 1.900 local terms energy: -328.295072 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -100.427 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1013.691439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.691439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.865224 (E_RNA) where: Base-Base interactions energy: -702.875 where: short stacking energy: -293.091 Base-Backbone interact. energy: -1.503 local terms energy: -312.488016 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -88.939 Dist. restrs. and SS energy: 3.174 (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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -894.073941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.073941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.054886 (E_RNA) where: Base-Base interactions energy: -617.036 where: short stacking energy: -260.233 Base-Backbone interact. energy: -1.145 local terms energy: -287.874151 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -882.571798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.571798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.377967 (E_RNA) where: Base-Base interactions energy: -638.665 where: short stacking energy: -243.478 Base-Backbone interact. energy: 4.439 local terms energy: -256.151598 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -60.475 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1330.725627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.725627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.114354 (E_RNA) where: Base-Base interactions energy: -924.316 where: short stacking energy: -383.736 Base-Backbone interact. energy: -0.960 local terms energy: -406.837816 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -74.989 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -55.324 tors. eta vs tors. theta energy: -120.599 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1312.018704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.314140 (E_RNA) where: Base-Base interactions energy: -935.607 where: short stacking energy: -403.455 Base-Backbone interact. energy: -1.086 local terms energy: -375.621284 where: bonds (distance) C4'-P energy: -73.651 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -84.631 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -116.445 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1262.768331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.768331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.832912 (E_RNA) where: Base-Base interactions energy: -908.535 where: short stacking energy: -371.681 Base-Backbone interact. energy: -0.321 local terms energy: -354.976872 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -104.901 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1188.291845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.291845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.624678 (E_RNA) where: Base-Base interactions energy: -832.139 where: short stacking energy: -350.214 Base-Backbone interact. energy: 0.443 local terms energy: -356.928413 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1192.416504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.416504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.878922 (E_RNA) where: Base-Base interactions energy: -844.830 where: short stacking energy: -364.383 Base-Backbone interact. energy: -1.237 local terms energy: -346.811381 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -108.435 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1098.388573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.388573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.229760 (E_RNA) where: Base-Base interactions energy: -783.224 where: short stacking energy: -330.968 Base-Backbone interact. energy: 1.857 local terms energy: -317.862792 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1075.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.670646 (E_RNA) where: Base-Base interactions energy: -756.297 where: short stacking energy: -326.205 Base-Backbone interact. energy: -0.796 local terms energy: -319.577298 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -96.425 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1064.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.535756 (E_RNA) where: Base-Base interactions energy: -757.322 where: short stacking energy: -322.365 Base-Backbone interact. energy: -0.422 local terms energy: -309.792150 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: 3.514 (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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -876.273910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.273910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.809687 (E_RNA) where: Base-Base interactions energy: -625.959 where: short stacking energy: -265.941 Base-Backbone interact. energy: -0.653 local terms energy: -261.196743 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 11.536 (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: 325 Temperature: 1.350000 Total energy: -907.232155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.232155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.372663 (E_RNA) where: Base-Base interactions energy: -638.733 where: short stacking energy: -275.191 Base-Backbone interact. energy: -0.478 local terms energy: -273.161260 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1338.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.727087 (E_RNA) where: Base-Base interactions energy: -939.485 where: short stacking energy: -397.133 Base-Backbone interact. energy: -0.209 local terms energy: -399.033047 where: bonds (distance) C4'-P energy: -72.874 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -114.348 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1301.191817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.191817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.765835 (E_RNA) where: Base-Base interactions energy: -929.642 where: short stacking energy: -385.728 Base-Backbone interact. energy: 2.274 local terms energy: -374.397192 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -76.693 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -118.691 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1269.259397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.259397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.405326 (E_RNA) where: Base-Base interactions energy: -914.358 where: short stacking energy: -378.656 Base-Backbone interact. energy: 1.380 local terms energy: -357.427712 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -109.227 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1179.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.539728 (E_RNA) where: Base-Base interactions energy: -820.193 where: short stacking energy: -345.406 Base-Backbone interact. energy: 0.301 local terms energy: -360.647396 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1174.921671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.921671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.677906 (E_RNA) where: Base-Base interactions energy: -831.096 where: short stacking energy: -353.670 Base-Backbone interact. energy: 2.145 local terms energy: -346.726522 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -108.779 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1102.245980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.245980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.751110 (E_RNA) where: Base-Base interactions energy: -771.582 where: short stacking energy: -315.843 Base-Backbone interact. energy: -1.041 local terms energy: -331.128557 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -81.868 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1025.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.661981 (E_RNA) where: Base-Base interactions energy: -732.511 where: short stacking energy: -300.238 Base-Backbone interact. energy: -1.864 local terms energy: -293.286853 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1099.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.755529 (E_RNA) where: Base-Base interactions energy: -776.410 where: short stacking energy: -313.174 Base-Backbone interact. energy: -1.499 local terms energy: -322.846442 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -70.162 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -896.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.403048 (E_RNA) where: Base-Base interactions energy: -622.198 where: short stacking energy: -246.606 Base-Backbone interact. energy: 1.202 local terms energy: -284.407873 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -889.433339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.433339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.760302 (E_RNA) where: Base-Base interactions energy: -625.472 where: short stacking energy: -257.823 Base-Backbone interact. energy: -0.704 local terms energy: -268.584129 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1335.153201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.153201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.340800 (E_RNA) where: Base-Base interactions energy: -953.011 where: short stacking energy: -385.867 Base-Backbone interact. energy: -1.309 local terms energy: -382.021385 where: bonds (distance) C4'-P energy: -74.739 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -116.715 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1300.337673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.337673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.655425 (E_RNA) where: Base-Base interactions energy: -923.870 where: short stacking energy: -390.610 Base-Backbone interact. energy: -1.535 local terms energy: -376.250059 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -113.029 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1265.367480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.367480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.594253 (E_RNA) where: Base-Base interactions energy: -896.691 where: short stacking energy: -389.246 Base-Backbone interact. energy: 0.064 local terms energy: -369.967524 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -57.209 tors. eta vs tors. theta energy: -115.192 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1180.002526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.002526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.698055 (E_RNA) where: Base-Base interactions energy: -832.195 where: short stacking energy: -353.115 Base-Backbone interact. energy: -1.269 local terms energy: -347.233824 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -101.722 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1155.400128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.400128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.788628 (E_RNA) where: Base-Base interactions energy: -808.448 where: short stacking energy: -355.072 Base-Backbone interact. energy: -0.350 local terms energy: -347.991126 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -105.646 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1119.874932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.874932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.844177 (E_RNA) where: Base-Base interactions energy: -818.502 where: short stacking energy: -322.566 Base-Backbone interact. energy: -1.041 local terms energy: -304.301398 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -91.457 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1045.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.416637 (E_RNA) where: Base-Base interactions energy: -725.936 where: short stacking energy: -307.824 Base-Backbone interact. energy: 0.714 local terms energy: -324.194597 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -80.275 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1083.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.768808 (E_RNA) where: Base-Base interactions energy: -765.666 where: short stacking energy: -316.657 Base-Backbone interact. energy: 0.137 local terms energy: -319.239965 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -879.378582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.378582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.111151 (E_RNA) where: Base-Base interactions energy: -602.552 where: short stacking energy: -247.328 Base-Backbone interact. energy: -1.008 local terms energy: -283.551130 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -878.483322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.483322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.326272 (E_RNA) where: Base-Base interactions energy: -611.742 where: short stacking energy: -260.638 Base-Backbone interact. energy: -1.556 local terms energy: -271.028532 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1321.793114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.793114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.004826 (E_RNA) where: Base-Base interactions energy: -929.093 where: short stacking energy: -393.809 Base-Backbone interact. energy: -1.609 local terms energy: -392.302717 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -66.925 flat angles C4'-P-C4' energy: -84.087 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -113.676 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1301.898074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.898074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.905050 (E_RNA) where: Base-Base interactions energy: -910.785 where: short stacking energy: -377.238 Base-Backbone interact. energy: -2.330 local terms energy: -389.790372 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -113.342 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1263.369170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.271282 (E_RNA) where: Base-Base interactions energy: -887.805 where: short stacking energy: -367.230 Base-Backbone interact. energy: -0.794 local terms energy: -375.672147 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -109.136 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1200.346768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.346768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.417768 (E_RNA) where: Base-Base interactions energy: -849.484 where: short stacking energy: -359.191 Base-Backbone interact. energy: -0.186 local terms energy: -351.747562 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -73.651 flat angles P-C4'-P energy: -59.555 tors. eta vs tors. theta energy: -103.386 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1130.548363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.548363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.008003 (E_RNA) where: Base-Base interactions energy: -795.448 where: short stacking energy: -338.154 Base-Backbone interact. energy: -2.630 local terms energy: -333.929438 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -55.001 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1144.499724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.499724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.395495 (E_RNA) where: Base-Base interactions energy: -809.721 where: short stacking energy: -337.988 Base-Backbone interact. energy: -0.086 local terms energy: -335.589224 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -95.192 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1093.918251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.918251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.696413 (E_RNA) where: Base-Base interactions energy: -763.783 where: short stacking energy: -323.794 Base-Backbone interact. energy: -0.292 local terms energy: -330.621520 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -70.685 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -93.344 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -982.195136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.195136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.193895 (E_RNA) where: Base-Base interactions energy: -691.581 where: short stacking energy: -278.532 Base-Backbone interact. energy: -0.704 local terms energy: -292.908011 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -925.629767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.629767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.689208 (E_RNA) where: Base-Base interactions energy: -663.661 where: short stacking energy: -278.729 Base-Backbone interact. energy: -0.013 local terms energy: -266.015359 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -69.040 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -860.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.033804 (E_RNA) where: Base-Base interactions energy: -602.436 where: short stacking energy: -246.138 Base-Backbone interact. energy: -0.940 local terms energy: -263.658181 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1321.407386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.407386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.907066 (E_RNA) where: Base-Base interactions energy: -932.466 where: short stacking energy: -403.031 Base-Backbone interact. energy: -1.801 local terms energy: -387.639583 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -116.045 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1299.622653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.622653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.750349 (E_RNA) where: Base-Base interactions energy: -905.104 where: short stacking energy: -387.697 Base-Backbone interact. energy: -1.163 local terms energy: -394.484085 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -84.392 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -122.172 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1273.142249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.142249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.502391 (E_RNA) where: Base-Base interactions energy: -913.631 where: short stacking energy: -383.550 Base-Backbone interact. energy: -1.321 local terms energy: -359.550729 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -76.394 flat angles P-C4'-P energy: -57.191 tors. eta vs tors. theta energy: -111.952 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1193.963725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.963725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.054712 (E_RNA) where: Base-Base interactions energy: -832.609 where: short stacking energy: -358.886 Base-Backbone interact. energy: -1.366 local terms energy: -361.080332 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -112.005 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1136.306463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.478889 (E_RNA) where: Base-Base interactions energy: -791.917 where: short stacking energy: -323.489 Base-Backbone interact. energy: -3.459 local terms energy: -342.102448 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -96.707 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1138.457059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.457059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.754650 (E_RNA) where: Base-Base interactions energy: -798.289 where: short stacking energy: -331.399 Base-Backbone interact. energy: -0.256 local terms energy: -341.209188 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -73.153 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -103.705 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1105.149277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.149277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.418081 (E_RNA) where: Base-Base interactions energy: -783.949 where: short stacking energy: -343.479 Base-Backbone interact. energy: -1.199 local terms energy: -320.269582 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -102.237 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -988.964310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.964310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.712446 (E_RNA) where: Base-Base interactions energy: -689.056 where: short stacking energy: -279.194 Base-Backbone interact. energy: -2.017 local terms energy: -299.640037 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -946.681150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.681150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.276321 (E_RNA) where: Base-Base interactions energy: -654.110 where: short stacking energy: -268.009 Base-Backbone interact. energy: -1.860 local terms energy: -293.306440 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -74.998 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -887.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.930579 (E_RNA) where: Base-Base interactions energy: -635.610 where: short stacking energy: -261.104 Base-Backbone interact. energy: 0.845 local terms energy: -261.166151 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1323.664946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.664946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.155845 (E_RNA) where: Base-Base interactions energy: -946.458 where: short stacking energy: -391.160 Base-Backbone interact. energy: -0.829 local terms energy: -376.868563 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -115.514 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1277.996096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.996096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.416408 (E_RNA) where: Base-Base interactions energy: -900.704 where: short stacking energy: -377.880 Base-Backbone interact. energy: -1.472 local terms energy: -377.240315 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -84.871 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -111.312 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1299.418176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.418176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.278460 (E_RNA) where: Base-Base interactions energy: -914.168 where: short stacking energy: -388.136 Base-Backbone interact. energy: -1.762 local terms energy: -384.348954 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -84.753 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -118.812 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1223.808416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.874452 (E_RNA) where: Base-Base interactions energy: -850.994 where: short stacking energy: -386.968 Base-Backbone interact. energy: 0.147 local terms energy: -374.027050 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -113.364 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1176.882874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.882874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.743786 (E_RNA) where: Base-Base interactions energy: -829.528 where: short stacking energy: -343.791 Base-Backbone interact. energy: -1.221 local terms energy: -346.995083 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1099.465486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.465486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.659303 (E_RNA) where: Base-Base interactions energy: -771.948 where: short stacking energy: -331.716 Base-Backbone interact. energy: -1.229 local terms energy: -327.482437 where: bonds (distance) C4'-P energy: -64.180 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -99.499 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1113.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.841884 (E_RNA) where: Base-Base interactions energy: -778.308 where: short stacking energy: -340.499 Base-Backbone interact. energy: -1.413 local terms energy: -335.121057 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -95.557 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -994.355104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.355104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.170272 (E_RNA) where: Base-Base interactions energy: -681.507 where: short stacking energy: -274.953 Base-Backbone interact. energy: -2.383 local terms energy: -314.280274 where: bonds (distance) C4'-P energy: -65.093 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: 3.815 (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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -960.455047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.455047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.966142 (E_RNA) where: Base-Base interactions energy: -669.945 where: short stacking energy: -273.070 Base-Backbone interact. energy: -1.257 local terms energy: -291.764141 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -81.784 Dist. restrs. and SS energy: 2.511 (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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -855.071335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.071335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.778105 (E_RNA) where: Base-Base interactions energy: -591.728 where: short stacking energy: -254.189 Base-Backbone interact. energy: -1.832 local terms energy: -275.217702 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 13.707 (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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1337.992990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.992990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.443523 (E_RNA) where: Base-Base interactions energy: -938.133 where: short stacking energy: -393.829 Base-Backbone interact. energy: -1.596 local terms energy: -398.715156 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -86.673 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -116.266 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1315.710547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.710547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.172492 (E_RNA) where: Base-Base interactions energy: -938.544 where: short stacking energy: -380.792 Base-Backbone interact. energy: -1.814 local terms energy: -375.814567 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -75.049 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -114.945 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1272.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.034841 (E_RNA) where: Base-Base interactions energy: -909.960 where: short stacking energy: -385.798 Base-Backbone interact. energy: -0.826 local terms energy: -363.249085 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -113.531 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: 331 Temperature: 1.050000 Total energy: -1188.966360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.966360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.566847 (E_RNA) where: Base-Base interactions energy: -836.908 where: short stacking energy: -352.835 Base-Backbone interact. energy: -0.914 local terms energy: -351.744565 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -101.643 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1171.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.539338 (E_RNA) where: Base-Base interactions energy: -816.044 where: short stacking energy: -354.296 Base-Backbone interact. energy: -1.540 local terms energy: -354.955467 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -77.269 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -108.247 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1111.345726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.261526 (E_RNA) where: Base-Base interactions energy: -786.548 where: short stacking energy: -333.458 Base-Backbone interact. energy: 1.127 local terms energy: -328.840537 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -92.562 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1098.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.478979 (E_RNA) where: Base-Base interactions energy: -773.679 where: short stacking energy: -328.337 Base-Backbone interact. energy: 0.406 local terms energy: -326.205508 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -96.700 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1011.455064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.455064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.678427 (E_RNA) where: Base-Base interactions energy: -699.438 where: short stacking energy: -287.532 Base-Backbone interact. energy: -0.896 local terms energy: -313.344754 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -972.589466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.589466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.025881 (E_RNA) where: Base-Base interactions energy: -695.202 where: short stacking energy: -284.393 Base-Backbone interact. energy: 1.355 local terms energy: -280.178939 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -84.214 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -862.835582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.835582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.731646 (E_RNA) where: Base-Base interactions energy: -609.133 where: short stacking energy: -255.667 Base-Backbone interact. energy: 2.458 local terms energy: -267.056656 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1327.354677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.354677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.474691 (E_RNA) where: Base-Base interactions energy: -941.791 where: short stacking energy: -375.522 Base-Backbone interact. energy: 1.140 local terms energy: -387.824188 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -113.534 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1320.741060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.741060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.403212 (E_RNA) where: Base-Base interactions energy: -933.438 where: short stacking energy: -392.783 Base-Backbone interact. energy: 1.003 local terms energy: -388.968826 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -72.062 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -115.585 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1284.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.663995 (E_RNA) where: Base-Base interactions energy: -908.074 where: short stacking energy: -375.924 Base-Backbone interact. energy: -0.764 local terms energy: -376.825507 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -85.911 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -116.310 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1198.633287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.633287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.135752 (E_RNA) where: Base-Base interactions energy: -837.110 where: short stacking energy: -358.247 Base-Backbone interact. energy: -1.394 local terms energy: -360.631301 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -75.615 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -113.964 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1163.941712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.941712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.929711 (E_RNA) where: Base-Base interactions energy: -802.228 where: short stacking energy: -334.424 Base-Backbone interact. energy: -0.957 local terms energy: -361.745341 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -110.989 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1108.515999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.515999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.352334 (E_RNA) where: Base-Base interactions energy: -777.180 where: short stacking energy: -332.482 Base-Backbone interact. energy: -0.786 local terms energy: -332.386732 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -67.982 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -89.935 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1128.693408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.693408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.078502 (E_RNA) where: Base-Base interactions energy: -784.425 where: short stacking energy: -339.175 Base-Backbone interact. energy: -2.852 local terms energy: -341.801111 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -99.458 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -998.217670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.217670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.440641 (E_RNA) where: Base-Base interactions energy: -718.559 where: short stacking energy: -300.191 Base-Backbone interact. energy: 2.109 local terms energy: -283.990554 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -75.468 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -960.945121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.945121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.454502 (E_RNA) where: Base-Base interactions energy: -690.730 where: short stacking energy: -284.008 Base-Backbone interact. energy: -1.198 local terms energy: -272.526627 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -84.878 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -873.601615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.601615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.754162 (E_RNA) where: Base-Base interactions energy: -585.723 where: short stacking energy: -230.461 Base-Backbone interact. energy: -2.372 local terms energy: -293.658723 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1327.955067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.955067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.795725 (E_RNA) where: Base-Base interactions energy: -942.379 where: short stacking energy: -395.008 Base-Backbone interact. energy: 1.321 local terms energy: -387.737195 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -76.338 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -112.023 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1320.421068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.706548 (E_RNA) where: Base-Base interactions energy: -929.812 where: short stacking energy: -378.283 Base-Backbone interact. energy: -2.101 local terms energy: -390.794067 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -115.084 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1267.076025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.076025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.825334 (E_RNA) where: Base-Base interactions energy: -914.978 where: short stacking energy: -381.931 Base-Backbone interact. energy: 1.146 local terms energy: -353.992797 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -114.589 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1163.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.024927 (E_RNA) where: Base-Base interactions energy: -803.046 where: short stacking energy: -360.330 Base-Backbone interact. energy: -1.792 local terms energy: -359.186979 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -115.101 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1179.877064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.877064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.658567 (E_RNA) where: Base-Base interactions energy: -821.132 where: short stacking energy: -363.431 Base-Backbone interact. energy: -1.630 local terms energy: -357.896644 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -114.631 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1114.890356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.890356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.207326 (E_RNA) where: Base-Base interactions energy: -781.228 where: short stacking energy: -322.990 Base-Backbone interact. energy: -1.954 local terms energy: -333.025670 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -94.831 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1129.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.546514 (E_RNA) where: Base-Base interactions energy: -803.058 where: short stacking energy: -324.176 Base-Backbone interact. energy: 4.185 local terms energy: -331.673537 where: bonds (distance) C4'-P energy: -64.089 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -99.358 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1024.158681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.158681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.573464 (E_RNA) where: Base-Base interactions energy: -730.975 where: short stacking energy: -305.082 Base-Backbone interact. energy: -1.880 local terms energy: -293.718818 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -975.013778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.013778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.030491 (E_RNA) where: Base-Base interactions energy: -687.912 where: short stacking energy: -274.233 Base-Backbone interact. energy: -1.527 local terms energy: -288.591674 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -75.699 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -865.715399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.715399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.285757 (E_RNA) where: Base-Base interactions energy: -608.530 where: short stacking energy: -247.333 Base-Backbone interact. energy: -1.316 local terms energy: -262.440284 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1324.195462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.195462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.805722 (E_RNA) where: Base-Base interactions energy: -923.963 where: short stacking energy: -385.666 Base-Backbone interact. energy: 0.886 local terms energy: -401.728394 where: bonds (distance) C4'-P energy: -67.648 bonds (distance) P-C4' energy: -73.460 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -115.924 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1307.787090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.787090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.413377 (E_RNA) where: Base-Base interactions energy: -927.826 where: short stacking energy: -397.130 Base-Backbone interact. energy: -0.377 local terms energy: -380.210123 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -80.241 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -115.960 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1277.716255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.716255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.649517 (E_RNA) where: Base-Base interactions energy: -896.531 where: short stacking energy: -381.542 Base-Backbone interact. energy: 1.949 local terms energy: -384.067296 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -65.553 flat angles C4'-P-C4' energy: -74.241 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -121.707 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: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1188.193543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.193543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.727595 (E_RNA) where: Base-Base interactions energy: -830.136 where: short stacking energy: -334.642 Base-Backbone interact. energy: -1.024 local terms energy: -358.567216 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -76.306 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -105.230 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1167.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.089188 (E_RNA) where: Base-Base interactions energy: -816.023 where: short stacking energy: -352.802 Base-Backbone interact. energy: -0.510 local terms energy: -352.556405 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -107.784 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1117.439675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.439675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.113601 (E_RNA) where: Base-Base interactions energy: -785.269 where: short stacking energy: -323.847 Base-Backbone interact. energy: -2.680 local terms energy: -330.164299 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -93.788 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1074.113824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.113824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.985172 (E_RNA) where: Base-Base interactions energy: -750.252 where: short stacking energy: -313.597 Base-Backbone interact. energy: 4.587 local terms energy: -329.320283 where: bonds (distance) C4'-P energy: -65.836 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1005.817688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.817688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.738055 (E_RNA) where: Base-Base interactions energy: -704.803 where: short stacking energy: -304.558 Base-Backbone interact. energy: 0.065 local terms energy: -304.000189 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -66.492 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -84.074 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -939.908952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.908952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.288209 (E_RNA) where: Base-Base interactions energy: -656.597 where: short stacking energy: -266.915 Base-Backbone interact. energy: -1.364 local terms energy: -287.326900 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -71.554 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -847.971064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.971064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.620428 (E_RNA) where: Base-Base interactions energy: -582.452 where: short stacking energy: -249.350 Base-Backbone interact. energy: 3.072 local terms energy: -278.239654 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1336.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.067131 (E_RNA) where: Base-Base interactions energy: -938.823 where: short stacking energy: -393.024 Base-Backbone interact. energy: 1.043 local terms energy: -399.287268 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -83.472 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -117.253 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: 335 Temperature: 0.950000 Total energy: -1310.188125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.188125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.815108 (E_RNA) where: Base-Base interactions energy: -914.544 where: short stacking energy: -384.335 Base-Backbone interact. energy: 1.295 local terms energy: -397.566420 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -60.376 tors. eta vs tors. theta energy: -117.130 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1274.422558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.422558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.936067 (E_RNA) where: Base-Base interactions energy: -908.075 where: short stacking energy: -368.840 Base-Backbone interact. energy: 0.460 local terms energy: -367.321436 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -80.273 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -112.075 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1173.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.743106 (E_RNA) where: Base-Base interactions energy: -820.024 where: short stacking energy: -360.402 Base-Backbone interact. energy: 0.819 local terms energy: -356.537634 where: bonds (distance) C4'-P energy: -61.571 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -82.826 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -106.536 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1177.211944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.795312 (E_RNA) where: Base-Base interactions energy: -813.825 where: short stacking energy: -348.365 Base-Backbone interact. energy: -0.650 local terms energy: -363.320796 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -104.127 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1160.983693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.983693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.731165 (E_RNA) where: Base-Base interactions energy: -801.834 where: short stacking energy: -319.913 Base-Backbone interact. energy: -0.329 local terms energy: -359.567427 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -107.823 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1065.904022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.600744 (E_RNA) where: Base-Base interactions energy: -761.966 where: short stacking energy: -317.651 Base-Backbone interact. energy: 0.947 local terms energy: -305.581787 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -80.744 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1014.958685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.958685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.109414 (E_RNA) where: Base-Base interactions energy: -719.649 where: short stacking energy: -307.154 Base-Backbone interact. energy: -0.431 local terms energy: -298.029008 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: 3.151 (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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -955.801973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.748692 (E_RNA) where: Base-Base interactions energy: -672.167 where: short stacking energy: -270.032 Base-Backbone interact. energy: -1.099 local terms energy: -285.482546 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 2.947 (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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -859.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.166552 (E_RNA) where: Base-Base interactions energy: -621.017 where: short stacking energy: -253.543 Base-Backbone interact. energy: 1.260 local terms energy: -252.409681 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1334.765495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.765495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.097599 (E_RNA) where: Base-Base interactions energy: -939.441 where: short stacking energy: -393.220 Base-Backbone interact. energy: -0.226 local terms energy: -395.430367 where: bonds (distance) C4'-P energy: -60.321 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -61.475 tors. eta vs tors. theta energy: -119.631 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1311.346950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.346950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.674442 (E_RNA) where: Base-Base interactions energy: -926.867 where: short stacking energy: -377.380 Base-Backbone interact. energy: -0.301 local terms energy: -385.506763 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -85.124 flat angles P-C4'-P energy: -60.638 tors. eta vs tors. theta energy: -114.244 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1265.225058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.832030 (E_RNA) where: Base-Base interactions energy: -885.038 where: short stacking energy: -364.619 Base-Backbone interact. energy: -1.349 local terms energy: -379.445298 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -111.948 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1175.690619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.690619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.086449 (E_RNA) where: Base-Base interactions energy: -814.624 where: short stacking energy: -347.312 Base-Backbone interact. energy: -0.645 local terms energy: -362.816811 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -103.960 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1176.236144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.236144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.433182 (E_RNA) where: Base-Base interactions energy: -813.384 where: short stacking energy: -343.053 Base-Backbone interact. energy: -0.445 local terms energy: -363.604932 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -113.201 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1122.446401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.446401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.141620 (E_RNA) where: Base-Base interactions energy: -804.431 where: short stacking energy: -330.860 Base-Backbone interact. energy: 0.506 local terms energy: -319.216821 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -97.081 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1060.053002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.053002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.209130 (E_RNA) where: Base-Base interactions energy: -740.179 where: short stacking energy: -302.402 Base-Backbone interact. energy: 1.211 local terms energy: -323.241573 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -80.296 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: 336 Temperature: 1.250000 Total energy: -1029.709735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.709735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.677333 (E_RNA) where: Base-Base interactions energy: -718.008 where: short stacking energy: -299.732 Base-Backbone interact. energy: 0.119 local terms energy: -313.788521 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -85.654 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -950.427127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.427127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.830877 (E_RNA) where: Base-Base interactions energy: -665.686 where: short stacking energy: -266.897 Base-Backbone interact. energy: 0.248 local terms energy: -286.392884 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -83.166 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -878.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.413470 (E_RNA) where: Base-Base interactions energy: -609.976 where: short stacking energy: -265.262 Base-Backbone interact. energy: 0.971 local terms energy: -280.408381 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -71.046 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1347.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.786265 (E_RNA) where: Base-Base interactions energy: -941.825 where: short stacking energy: -390.713 Base-Backbone interact. energy: -1.811 local terms energy: -405.150430 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -61.671 tors. eta vs tors. theta energy: -122.589 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1302.476872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.476872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.435651 (E_RNA) where: Base-Base interactions energy: -911.433 where: short stacking energy: -382.595 Base-Backbone interact. energy: -1.017 local terms energy: -390.985492 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -83.063 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -119.450 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1257.943395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.943395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.695099 (E_RNA) where: Base-Base interactions energy: -876.793 where: short stacking energy: -356.549 Base-Backbone interact. energy: -1.969 local terms energy: -379.933291 where: bonds (distance) C4'-P energy: -71.681 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -81.290 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -110.546 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1210.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.672144 (E_RNA) where: Base-Base interactions energy: -829.864 where: short stacking energy: -363.180 Base-Backbone interact. energy: 0.510 local terms energy: -382.318009 where: bonds (distance) C4'-P energy: -70.773 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -115.637 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1159.997314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.997314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.558180 (E_RNA) where: Base-Base interactions energy: -806.805 where: short stacking energy: -335.193 Base-Backbone interact. energy: 3.155 local terms energy: -358.907866 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -106.557 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1120.134284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.134284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.712548 (E_RNA) where: Base-Base interactions energy: -759.357 where: short stacking energy: -318.989 Base-Backbone interact. energy: 0.066 local terms energy: -361.422086 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -102.424 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1045.076980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.076980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.028914 (E_RNA) where: Base-Base interactions energy: -737.037 where: short stacking energy: -325.249 Base-Backbone interact. energy: -1.477 local terms energy: -309.515289 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -90.497 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: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1030.999240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.999240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.231953 (E_RNA) where: Base-Base interactions energy: -730.222 where: short stacking energy: -306.085 Base-Backbone interact. energy: 1.051 local terms energy: -304.060584 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -84.480 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -963.221194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.221194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.872381 (E_RNA) where: Base-Base interactions energy: -671.447 where: short stacking energy: -281.470 Base-Backbone interact. energy: -0.374 local terms energy: -296.051490 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -849.950062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.950062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.442381 (E_RNA) where: Base-Base interactions energy: -612.613 where: short stacking energy: -258.391 Base-Backbone interact. energy: 0.810 local terms energy: -253.639358 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1343.876070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.876070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.458138 (E_RNA) where: Base-Base interactions energy: -948.246 where: short stacking energy: -386.677 Base-Backbone interact. energy: -0.068 local terms energy: -396.143686 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -74.630 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -112.546 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1287.414627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.414627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.798855 (E_RNA) where: Base-Base interactions energy: -917.871 where: short stacking energy: -383.291 Base-Backbone interact. energy: -1.168 local terms energy: -368.759904 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -72.719 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -117.411 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1267.941938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.941938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.477792 (E_RNA) where: Base-Base interactions energy: -884.726 where: short stacking energy: -382.023 Base-Backbone interact. energy: 0.382 local terms energy: -384.133372 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -112.318 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1224.984746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.984746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.997779 (E_RNA) where: Base-Base interactions energy: -854.272 where: short stacking energy: -362.086 Base-Backbone interact. energy: -0.058 local terms energy: -371.667627 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -69.650 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -115.973 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1172.871191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.871191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.674057 (E_RNA) where: Base-Base interactions energy: -806.949 where: short stacking energy: -346.238 Base-Backbone interact. energy: 0.856 local terms energy: -367.581019 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -104.859 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1128.042866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.042866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.484717 (E_RNA) where: Base-Base interactions energy: -779.636 where: short stacking energy: -337.342 Base-Backbone interact. energy: -0.333 local terms energy: -348.515479 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -103.429 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1029.885099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.885099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.767956 (E_RNA) where: Base-Base interactions energy: -717.843 where: short stacking energy: -294.343 Base-Backbone interact. energy: 1.798 local terms energy: -315.723285 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -90.987 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1022.426563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.426563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.793425 (E_RNA) where: Base-Base interactions energy: -712.028 where: short stacking energy: -291.010 Base-Backbone interact. energy: -1.817 local terms energy: -310.948715 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -962.065039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.065039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.480027 (E_RNA) where: Base-Base interactions energy: -659.804 where: short stacking energy: -262.013 Base-Backbone interact. energy: -2.527 local terms energy: -304.148437 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 4.415 (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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -847.457837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.457837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.750909 (E_RNA) where: Base-Base interactions energy: -598.208 where: short stacking energy: -227.854 Base-Backbone interact. energy: 1.176 local terms energy: -254.719655 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1324.862117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.862117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.485536 (E_RNA) where: Base-Base interactions energy: -939.542 where: short stacking energy: -372.892 Base-Backbone interact. energy: -0.075 local terms energy: -385.868351 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -113.762 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1273.916861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.916861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.056689 (E_RNA) where: Base-Base interactions energy: -885.295 where: short stacking energy: -370.877 Base-Backbone interact. energy: -1.639 local terms energy: -388.122459 where: bonds (distance) C4'-P energy: -69.303 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -107.058 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1273.268870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.268870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.788829 (E_RNA) where: Base-Base interactions energy: -912.601 where: short stacking energy: -378.886 Base-Backbone interact. energy: 1.440 local terms energy: -362.627369 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -113.615 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1206.363870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.363870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.664122 (E_RNA) where: Base-Base interactions energy: -849.793 where: short stacking energy: -357.856 Base-Backbone interact. energy: -1.332 local terms energy: -356.538867 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -99.547 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1167.681414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.681414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.678801 (E_RNA) where: Base-Base interactions energy: -828.171 where: short stacking energy: -348.532 Base-Backbone interact. energy: 3.893 local terms energy: -344.400343 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -108.337 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1110.601671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.601671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.087081 (E_RNA) where: Base-Base interactions energy: -776.943 where: short stacking energy: -331.945 Base-Backbone interact. energy: -1.729 local terms energy: -333.415695 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -91.739 Dist. restrs. and SS energy: 1.485 (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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1010.147411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.147411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.805190 (E_RNA) where: Base-Base interactions energy: -709.805 where: short stacking energy: -320.961 Base-Backbone interact. energy: 9.092 local terms energy: -316.092734 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -86.004 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1063.894308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.894308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.226660 (E_RNA) where: Base-Base interactions energy: -744.444 where: short stacking energy: -330.717 Base-Backbone interact. energy: -2.052 local terms energy: -318.730985 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -89.130 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -954.723015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.723015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.883940 (E_RNA) where: Base-Base interactions energy: -663.276 where: short stacking energy: -294.397 Base-Backbone interact. energy: -0.281 local terms energy: -296.327053 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -838.001876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.001876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.826528 (E_RNA) where: Base-Base interactions energy: -592.963 where: short stacking energy: -260.195 Base-Backbone interact. energy: 2.633 local terms energy: -255.496390 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -71.023 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1341.018459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.018459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.526115 (E_RNA) where: Base-Base interactions energy: -947.466 where: short stacking energy: -395.116 Base-Backbone interact. energy: -1.698 local terms energy: -392.361656 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -120.569 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1282.779577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.779577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.611970 (E_RNA) where: Base-Base interactions energy: -906.818 where: short stacking energy: -357.854 Base-Backbone interact. energy: -0.709 local terms energy: -376.084176 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -73.214 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -112.836 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1259.804564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.804564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.578025 (E_RNA) where: Base-Base interactions energy: -894.222 where: short stacking energy: -362.325 Base-Backbone interact. energy: -0.989 local terms energy: -365.367006 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -113.054 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1211.991467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.991467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.876611 (E_RNA) where: Base-Base interactions energy: -846.083 where: short stacking energy: -356.567 Base-Backbone interact. energy: -0.562 local terms energy: -366.232247 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -69.530 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -113.449 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1175.466104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.466104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.349599 (E_RNA) where: Base-Base interactions energy: -821.460 where: short stacking energy: -353.994 Base-Backbone interact. energy: -1.005 local terms energy: -353.884723 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -109.478 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1119.304072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.304072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.802700 (E_RNA) where: Base-Base interactions energy: -782.280 where: short stacking energy: -320.168 Base-Backbone interact. energy: -1.601 local terms energy: -336.921769 where: bonds (distance) C4'-P energy: -76.124 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -70.982 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -91.115 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1024.734479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.734479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.163642 (E_RNA) where: Base-Base interactions energy: -715.886 where: short stacking energy: -302.436 Base-Backbone interact. energy: -0.410 local terms energy: -310.867391 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -80.850 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1025.113598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.113598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.272836 (E_RNA) where: Base-Base interactions energy: -728.085 where: short stacking energy: -300.232 Base-Backbone interact. energy: -1.506 local terms energy: -298.682302 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -87.859 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -950.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.400466 (E_RNA) where: Base-Base interactions energy: -664.700 where: short stacking energy: -273.743 Base-Backbone interact. energy: -1.964 local terms energy: -291.736820 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -879.395754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.395754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.593916 (E_RNA) where: Base-Base interactions energy: -594.428 where: short stacking energy: -227.063 Base-Backbone interact. energy: -2.117 local terms energy: -288.048392 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1330.728006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.728006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.939665 (E_RNA) where: Base-Base interactions energy: -934.715 where: short stacking energy: -395.486 Base-Backbone interact. energy: -0.703 local terms energy: -396.522491 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -57.343 tors. eta vs tors. theta energy: -122.343 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1281.441368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.441368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.484683 (E_RNA) where: Base-Base interactions energy: -904.261 where: short stacking energy: -379.400 Base-Backbone interact. energy: -0.541 local terms energy: -377.682214 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -72.231 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -108.270 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1282.039399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.039399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.327991 (E_RNA) where: Base-Base interactions energy: -916.385 where: short stacking energy: -372.706 Base-Backbone interact. energy: -3.739 local terms energy: -362.204708 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -108.248 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1211.216855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.216855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.460260 (E_RNA) where: Base-Base interactions energy: -838.938 where: short stacking energy: -361.938 Base-Backbone interact. energy: -0.632 local terms energy: -371.890180 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -113.499 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1227.285847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.285847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.200516 (E_RNA) where: Base-Base interactions energy: -874.469 where: short stacking energy: -373.974 Base-Backbone interact. energy: -0.704 local terms energy: -353.028149 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -69.052 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -111.908 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1113.825439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.825439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.500018 (E_RNA) where: Base-Base interactions energy: -781.181 where: short stacking energy: -342.557 Base-Backbone interact. energy: -0.663 local terms energy: -333.656679 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -69.392 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -97.421 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1042.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.102571 (E_RNA) where: Base-Base interactions energy: -741.480 where: short stacking energy: -311.605 Base-Backbone interact. energy: -0.627 local terms energy: -301.995558 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -963.582963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.582963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.339519 (E_RNA) where: Base-Base interactions energy: -671.235 where: short stacking energy: -295.427 Base-Backbone interact. energy: -0.727 local terms energy: -294.377105 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -80.429 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -978.544931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.628411 (E_RNA) where: Base-Base interactions energy: -688.820 where: short stacking energy: -285.404 Base-Backbone interact. energy: 1.848 local terms energy: -293.656502 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -79.320 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -841.328863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.328863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.491759 (E_RNA) where: Base-Base interactions energy: -599.013 where: short stacking energy: -251.833 Base-Backbone interact. energy: 0.242 local terms energy: -248.719957 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1318.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.785757 (E_RNA) where: Base-Base interactions energy: -921.556 where: short stacking energy: -382.005 Base-Backbone interact. energy: -0.680 local terms energy: -396.549640 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -69.338 flat angles C4'-P-C4' energy: -81.691 flat angles P-C4'-P energy: -61.946 tors. eta vs tors. theta energy: -116.364 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1297.852179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.852179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.449339 (E_RNA) where: Base-Base interactions energy: -907.209 where: short stacking energy: -367.865 Base-Backbone interact. energy: 1.080 local terms energy: -392.320744 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -64.386 tors. eta vs tors. theta energy: -112.060 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1277.049773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.049773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.866209 (E_RNA) where: Base-Base interactions energy: -902.566 where: short stacking energy: -377.921 Base-Backbone interact. energy: -0.723 local terms energy: -374.577579 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -57.622 tors. eta vs tors. theta energy: -109.257 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1204.534190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.534190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.044790 (E_RNA) where: Base-Base interactions energy: -845.131 where: short stacking energy: -344.986 Base-Backbone interact. energy: -0.835 local terms energy: -360.078779 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1192.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.672406 (E_RNA) where: Base-Base interactions energy: -853.108 where: short stacking energy: -351.592 Base-Backbone interact. energy: 0.516 local terms energy: -340.079673 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -106.555 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1106.043602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.043602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.768491 (E_RNA) where: Base-Base interactions energy: -763.079 where: short stacking energy: -315.414 Base-Backbone interact. energy: -0.964 local terms energy: -342.725097 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -90.898 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1074.530949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.530949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.672532 (E_RNA) where: Base-Base interactions energy: -744.075 where: short stacking energy: -311.404 Base-Backbone interact. energy: -0.978 local terms energy: -332.619182 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -97.080 Dist. restrs. and SS energy: 3.142 (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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -988.666357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.666357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.247341 (E_RNA) where: Base-Base interactions energy: -698.918 where: short stacking energy: -283.298 Base-Backbone interact. energy: 2.112 local terms energy: -296.441239 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1001.700754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.700754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.132173 (E_RNA) where: Base-Base interactions energy: -714.696 where: short stacking energy: -291.991 Base-Backbone interact. energy: -0.366 local terms energy: -289.069982 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -843.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.903063 (E_RNA) where: Base-Base interactions energy: -594.505 where: short stacking energy: -246.892 Base-Backbone interact. energy: -0.556 local terms energy: -264.842185 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 16.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1312.009273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.009273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.719184 (E_RNA) where: Base-Base interactions energy: -920.578 where: short stacking energy: -389.473 Base-Backbone interact. energy: -1.543 local terms energy: -390.598232 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -74.648 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -113.154 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1289.643701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.631080 (E_RNA) where: Base-Base interactions energy: -902.466 where: short stacking energy: -381.660 Base-Backbone interact. energy: 2.506 local terms energy: -390.670136 where: bonds (distance) C4'-P energy: -63.527 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1250.167705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.167705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.712427 (E_RNA) where: Base-Base interactions energy: -898.900 where: short stacking energy: -373.010 Base-Backbone interact. energy: 0.370 local terms energy: -352.182278 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -70.039 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -111.526 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1209.804963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.804963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.838353 (E_RNA) where: Base-Base interactions energy: -842.549 where: short stacking energy: -365.135 Base-Backbone interact. energy: -1.713 local terms energy: -366.576900 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -113.095 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1129.897275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.897275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.586541 (E_RNA) where: Base-Base interactions energy: -780.671 where: short stacking energy: -325.433 Base-Backbone interact. energy: -0.649 local terms energy: -349.265849 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -50.986 tors. eta vs tors. theta energy: -101.521 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1119.139049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.139049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.148389 (E_RNA) where: Base-Base interactions energy: -772.819 where: short stacking energy: -331.091 Base-Backbone interact. energy: -0.328 local terms energy: -347.001601 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -103.001 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1063.762032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.342924 (E_RNA) where: Base-Base interactions energy: -772.458 where: short stacking energy: -330.244 Base-Backbone interact. energy: 0.744 local terms energy: -294.628774 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -97.795 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1043.193438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.193438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.338832 (E_RNA) where: Base-Base interactions energy: -731.649 where: short stacking energy: -315.469 Base-Backbone interact. energy: 2.026 local terms energy: -314.715109 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -90.688 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -966.923944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.923944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.982403 (E_RNA) where: Base-Base interactions energy: -690.017 where: short stacking energy: -274.082 Base-Backbone interact. energy: -1.333 local terms energy: -280.632629 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -867.232161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.232161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.505890 (E_RNA) where: Base-Base interactions energy: -594.904 where: short stacking energy: -247.604 Base-Backbone interact. energy: -1.376 local terms energy: -288.225581 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 17.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1338.599962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.599962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.450814 (E_RNA) where: Base-Base interactions energy: -934.062 where: short stacking energy: -389.493 Base-Backbone interact. energy: -2.926 local terms energy: -402.462729 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -63.570 tors. eta vs tors. theta energy: -118.946 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1294.378677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.378677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.053107 (E_RNA) where: Base-Base interactions energy: -901.636 where: short stacking energy: -381.145 Base-Backbone interact. energy: -0.752 local terms energy: -392.665345 where: bonds (distance) C4'-P energy: -74.750 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -113.776 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1258.103968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.739341 (E_RNA) where: Base-Base interactions energy: -892.882 where: short stacking energy: -385.209 Base-Backbone interact. energy: -0.829 local terms energy: -365.028466 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -104.700 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1215.441370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.441370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.747433 (E_RNA) where: Base-Base interactions energy: -849.101 where: short stacking energy: -358.969 Base-Backbone interact. energy: -0.527 local terms energy: -366.118754 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -107.882 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1150.319142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.319142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.105936 (E_RNA) where: Base-Base interactions energy: -806.237 where: short stacking energy: -347.172 Base-Backbone interact. energy: -1.097 local terms energy: -343.771612 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -77.859 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1129.048135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.048135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.046082 (E_RNA) where: Base-Base interactions energy: -797.039 where: short stacking energy: -356.133 Base-Backbone interact. energy: -0.382 local terms energy: -332.624441 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -95.651 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1037.236310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.236310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.356734 (E_RNA) where: Base-Base interactions energy: -738.680 where: short stacking energy: -308.043 Base-Backbone interact. energy: 0.211 local terms energy: -299.887701 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1050.463755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.463755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.619829 (E_RNA) where: Base-Base interactions energy: -730.602 where: short stacking energy: -301.334 Base-Backbone interact. energy: -0.593 local terms energy: -322.425284 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -74.393 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -88.563 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -964.618583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.618583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.900699 (E_RNA) where: Base-Base interactions energy: -655.133 where: short stacking energy: -278.361 Base-Backbone interact. energy: -2.737 local terms energy: -310.031280 where: bonds (distance) C4'-P energy: -63.281 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -70.753 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -813.128450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.128450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.937072 (E_RNA) where: Base-Base interactions energy: -558.745 where: short stacking energy: -238.386 Base-Backbone interact. energy: -2.012 local terms energy: -267.180255 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: 14.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1313.444958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.444958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.210490 (E_RNA) where: Base-Base interactions energy: -928.679 where: short stacking energy: -393.810 Base-Backbone interact. energy: -0.647 local terms energy: -385.885383 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -81.705 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -117.633 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1286.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.227203 (E_RNA) where: Base-Base interactions energy: -891.775 where: short stacking energy: -354.948 Base-Backbone interact. energy: -0.843 local terms energy: -394.609112 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1263.209486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.209486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.177799 (E_RNA) where: Base-Base interactions energy: -890.892 where: short stacking energy: -353.588 Base-Backbone interact. energy: -0.997 local terms energy: -372.289183 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -102.467 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1198.889320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.889320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.049567 (E_RNA) where: Base-Base interactions energy: -846.565 where: short stacking energy: -355.980 Base-Backbone interact. energy: -0.933 local terms energy: -352.551043 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -80.936 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -109.781 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1158.793324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.793324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.716681 (E_RNA) where: Base-Base interactions energy: -811.114 where: short stacking energy: -344.241 Base-Backbone interact. energy: 1.115 local terms energy: -349.718152 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1076.917239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.917239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.227954 (E_RNA) where: Base-Base interactions energy: -739.865 where: short stacking energy: -311.354 Base-Backbone interact. energy: -1.270 local terms energy: -337.092758 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -92.996 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1099.308327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.267487 (E_RNA) where: Base-Base interactions energy: -769.725 where: short stacking energy: -325.395 Base-Backbone interact. energy: 0.247 local terms energy: -330.790032 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -95.868 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1025.270211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.270211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.116835 (E_RNA) where: Base-Base interactions energy: -715.976 where: short stacking energy: -283.573 Base-Backbone interact. energy: 0.403 local terms energy: -311.544042 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -82.702 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -954.993273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.993273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.295318 (E_RNA) where: Base-Base interactions energy: -664.271 where: short stacking energy: -270.474 Base-Backbone interact. energy: -2.340 local terms energy: -291.684413 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -75.058 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -885.766266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.766266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.887098 (E_RNA) where: Base-Base interactions energy: -618.386 where: short stacking energy: -266.076 Base-Backbone interact. energy: 0.289 local terms energy: -283.789691 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: 16.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1332.117789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.117789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.944130 (E_RNA) where: Base-Base interactions energy: -928.164 where: short stacking energy: -397.338 Base-Backbone interact. energy: -1.360 local terms energy: -403.419999 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -76.472 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -122.188 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1301.698186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.698186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.701037 (E_RNA) where: Base-Base interactions energy: -920.352 where: short stacking energy: -379.405 Base-Backbone interact. energy: -0.259 local terms energy: -382.089508 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -119.168 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1297.379560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.379560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.020982 (E_RNA) where: Base-Base interactions energy: -917.593 where: short stacking energy: -383.343 Base-Backbone interact. energy: -1.142 local terms energy: -379.285945 where: bonds (distance) C4'-P energy: -72.668 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -77.434 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -114.661 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1229.732863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.732863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.658522 (E_RNA) where: Base-Base interactions energy: -859.239 where: short stacking energy: -369.641 Base-Backbone interact. energy: -0.610 local terms energy: -370.809488 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -115.310 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1165.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.204480 (E_RNA) where: Base-Base interactions energy: -799.467 where: short stacking energy: -344.856 Base-Backbone interact. energy: -1.393 local terms energy: -365.344397 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -78.848 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -105.014 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1066.500095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.500095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.674117 (E_RNA) where: Base-Base interactions energy: -735.825 where: short stacking energy: -311.513 Base-Backbone interact. energy: -4.916 local terms energy: -327.933359 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -92.975 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1086.820164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.416375 (E_RNA) where: Base-Base interactions energy: -747.403 where: short stacking energy: -325.703 Base-Backbone interact. energy: -1.127 local terms energy: -338.886507 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -89.028 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -979.189576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.189576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.101067 (E_RNA) where: Base-Base interactions energy: -717.379 where: short stacking energy: -301.139 Base-Backbone interact. energy: -1.020 local terms energy: -264.701930 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -71.567 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -956.840515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.840515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.251966 (E_RNA) where: Base-Base interactions energy: -691.129 where: short stacking energy: -295.872 Base-Backbone interact. energy: -1.008 local terms energy: -273.115104 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -831.474314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.474314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.374842 (E_RNA) where: Base-Base interactions energy: -587.492 where: short stacking energy: -221.992 Base-Backbone interact. energy: 0.247 local terms energy: -254.129747 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1339.175271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.175271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.194900 (E_RNA) where: Base-Base interactions energy: -948.144 where: short stacking energy: -399.917 Base-Backbone interact. energy: -1.201 local terms energy: -390.849774 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -52.002 tors. eta vs tors. theta energy: -117.337 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1306.053864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.053864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.781198 (E_RNA) where: Base-Base interactions energy: -924.424 where: short stacking energy: -379.518 Base-Backbone interact. energy: -0.270 local terms energy: -382.087324 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -79.144 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -115.247 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1313.051892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.051892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.633718 (E_RNA) where: Base-Base interactions energy: -926.686 where: short stacking energy: -390.130 Base-Backbone interact. energy: -0.142 local terms energy: -386.804972 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -78.851 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -122.813 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1203.159523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.159523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.795696 (E_RNA) where: Base-Base interactions energy: -839.617 where: short stacking energy: -344.855 Base-Backbone interact. energy: -1.279 local terms energy: -362.899587 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -101.217 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1177.593052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.593052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.406204 (E_RNA) where: Base-Base interactions energy: -822.479 where: short stacking energy: -353.557 Base-Backbone interact. energy: -1.610 local terms energy: -354.317156 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -105.755 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1070.383480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.383480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.853815 (E_RNA) where: Base-Base interactions energy: -754.602 where: short stacking energy: -327.661 Base-Backbone interact. energy: -0.958 local terms energy: -316.293972 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -93.661 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1101.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.346893 (E_RNA) where: Base-Base interactions energy: -745.978 where: short stacking energy: -316.656 Base-Backbone interact. energy: -0.923 local terms energy: -355.445826 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -60.646 tors. eta vs tors. theta energy: -99.181 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1039.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.977970 (E_RNA) where: Base-Base interactions energy: -719.336 where: short stacking energy: -306.124 Base-Backbone interact. energy: -1.190 local terms energy: -319.452285 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -94.783 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -992.516308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.516308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.145236 (E_RNA) where: Base-Base interactions energy: -697.827 where: short stacking energy: -281.073 Base-Backbone interact. energy: 0.520 local terms energy: -299.838666 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -80.397 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -858.697659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.697659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.803831 (E_RNA) where: Base-Base interactions energy: -600.792 where: short stacking energy: -255.964 Base-Backbone interact. energy: -1.097 local terms energy: -266.914709 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1292.701651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.701651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.192934 (E_RNA) where: Base-Base interactions energy: -911.605 where: short stacking energy: -384.261 Base-Backbone interact. energy: 0.469 local terms energy: -382.057455 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -109.207 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1312.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.543966 (E_RNA) where: Base-Base interactions energy: -913.403 where: short stacking energy: -392.466 Base-Backbone interact. energy: -1.424 local terms energy: -398.716577 where: bonds (distance) C4'-P energy: -66.754 bonds (distance) P-C4' energy: -73.058 flat angles C4'-P-C4' energy: -81.692 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -121.042 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1274.452227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.452227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.059312 (E_RNA) where: Base-Base interactions energy: -887.321 where: short stacking energy: -371.186 Base-Backbone interact. energy: -1.302 local terms energy: -386.436168 where: bonds (distance) C4'-P energy: -68.640 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -81.950 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -117.772 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1214.231078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.231078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.914437 (E_RNA) where: Base-Base interactions energy: -832.543 where: short stacking energy: -374.018 Base-Backbone interact. energy: -0.283 local terms energy: -382.089076 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -75.026 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -109.419 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1149.194644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.194644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.976451 (E_RNA) where: Base-Base interactions energy: -802.739 where: short stacking energy: -339.482 Base-Backbone interact. energy: -1.524 local terms energy: -346.713493 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -101.946 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1087.725697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.716280 (E_RNA) where: Base-Base interactions energy: -777.892 where: short stacking energy: -310.648 Base-Backbone interact. energy: -1.846 local terms energy: -308.977958 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -70.865 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -82.667 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1025.175741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.175741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.323755 (E_RNA) where: Base-Base interactions energy: -716.361 where: short stacking energy: -300.724 Base-Backbone interact. energy: 0.056 local terms energy: -311.018638 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -87.159 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1065.545960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.545960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.057243 (E_RNA) where: Base-Base interactions energy: -740.944 where: short stacking energy: -311.983 Base-Backbone interact. energy: 0.312 local terms energy: -325.424688 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -91.410 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -970.758225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.758225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.303424 (E_RNA) where: Base-Base interactions energy: -680.147 where: short stacking energy: -272.661 Base-Backbone interact. energy: -0.589 local terms energy: -293.567530 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -82.222 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -871.547909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.547909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.077675 (E_RNA) where: Base-Base interactions energy: -602.509 where: short stacking energy: -239.305 Base-Backbone interact. energy: 1.255 local terms energy: -275.823598 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1300.733977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.733977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.762617 (E_RNA) where: Base-Base interactions energy: -924.480 where: short stacking energy: -389.455 Base-Backbone interact. energy: 0.776 local terms energy: -378.058307 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -69.241 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1300.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.725298 (E_RNA) where: Base-Base interactions energy: -926.534 where: short stacking energy: -391.861 Base-Backbone interact. energy: 0.125 local terms energy: -374.316749 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -69.533 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -113.901 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1279.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.519264 (E_RNA) where: Base-Base interactions energy: -916.434 where: short stacking energy: -388.640 Base-Backbone interact. energy: -1.201 local terms energy: -362.884156 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -114.689 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1198.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.960864 (E_RNA) where: Base-Base interactions energy: -821.116 where: short stacking energy: -346.838 Base-Backbone interact. energy: -0.242 local terms energy: -378.602951 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -77.945 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -110.525 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1150.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.425834 (E_RNA) where: Base-Base interactions energy: -825.039 where: short stacking energy: -349.881 Base-Backbone interact. energy: 0.448 local terms energy: -327.835114 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -102.972 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1105.439526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.439526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.149613 (E_RNA) where: Base-Base interactions energy: -767.287 where: short stacking energy: -334.153 Base-Backbone interact. energy: -1.515 local terms energy: -338.347867 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -92.489 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1039.264279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.264279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.273126 (E_RNA) where: Base-Base interactions energy: -742.573 where: short stacking energy: -301.343 Base-Backbone interact. energy: -4.536 local terms energy: -293.164418 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1068.672058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.672058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.217821 (E_RNA) where: Base-Base interactions energy: -729.284 where: short stacking energy: -304.938 Base-Backbone interact. energy: -0.193 local terms energy: -340.740885 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -998.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.149998 (E_RNA) where: Base-Base interactions energy: -710.449 where: short stacking energy: -286.258 Base-Backbone interact. energy: -1.504 local terms energy: -288.196849 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -81.313 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -849.863837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.863837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.647415 (E_RNA) where: Base-Base interactions energy: -593.167 where: short stacking energy: -242.128 Base-Backbone interact. energy: 0.670 local terms energy: -269.150494 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1328.611271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.611271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.167204 (E_RNA) where: Base-Base interactions energy: -937.194 where: short stacking energy: -386.282 Base-Backbone interact. energy: 0.470 local terms energy: -392.443026 where: bonds (distance) C4'-P energy: -73.024 bonds (distance) P-C4' energy: -64.591 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -112.549 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1275.138455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.138455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.804855 (E_RNA) where: Base-Base interactions energy: -909.044 where: short stacking energy: -378.694 Base-Backbone interact. energy: 0.741 local terms energy: -367.501333 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -70.138 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1275.638637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.638637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.396094 (E_RNA) where: Base-Base interactions energy: -919.485 where: short stacking energy: -391.044 Base-Backbone interact. energy: -1.556 local terms energy: -355.355417 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -78.503 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -120.015 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1169.341036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.341036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.116722 (E_RNA) where: Base-Base interactions energy: -813.626 where: short stacking energy: -344.708 Base-Backbone interact. energy: -1.205 local terms energy: -355.285369 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -102.246 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1185.222199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.222199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.933682 (E_RNA) where: Base-Base interactions energy: -824.731 where: short stacking energy: -372.109 Base-Backbone interact. energy: -0.225 local terms energy: -360.977956 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -79.456 flat angles P-C4'-P energy: -59.856 tors. eta vs tors. theta energy: -111.393 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1123.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.845563 (E_RNA) where: Base-Base interactions energy: -793.905 where: short stacking energy: -314.861 Base-Backbone interact. energy: -6.108 local terms energy: -325.833204 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -90.772 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1107.452946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.452946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.385034 (E_RNA) where: Base-Base interactions energy: -791.714 where: short stacking energy: -343.377 Base-Backbone interact. energy: -0.715 local terms energy: -315.956376 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -98.107 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1011.873705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.873705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.132965 (E_RNA) where: Base-Base interactions energy: -709.835 where: short stacking energy: -305.540 Base-Backbone interact. energy: -2.053 local terms energy: -301.245326 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -94.443 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -980.640381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.640381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.796110 (E_RNA) where: Base-Base interactions energy: -678.660 where: short stacking energy: -280.990 Base-Backbone interact. energy: -1.046 local terms energy: -302.090607 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -79.253 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -839.608210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.608210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.392629 (E_RNA) where: Base-Base interactions energy: -614.133 where: short stacking energy: -240.712 Base-Backbone interact. energy: -2.176 local terms energy: -229.083373 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1319.350754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.350754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.650814 (E_RNA) where: Base-Base interactions energy: -932.331 where: short stacking energy: -401.615 Base-Backbone interact. energy: 3.258 local terms energy: -391.577772 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -70.644 flat angles C4'-P-C4' energy: -84.278 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -115.833 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1290.382886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.382886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.118934 (E_RNA) where: Base-Base interactions energy: -905.826 where: short stacking energy: -379.136 Base-Backbone interact. energy: -1.224 local terms energy: -384.068997 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -75.581 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1280.474181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.474181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.528562 (E_RNA) where: Base-Base interactions energy: -906.262 where: short stacking energy: -380.281 Base-Backbone interact. energy: -1.065 local terms energy: -375.201494 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -116.066 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1194.610189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.610189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.079198 (E_RNA) where: Base-Base interactions energy: -826.458 where: short stacking energy: -360.340 Base-Backbone interact. energy: 1.325 local terms energy: -369.946438 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -51.851 tors. eta vs tors. theta energy: -111.205 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1143.499334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.499334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.671369 (E_RNA) where: Base-Base interactions energy: -810.744 where: short stacking energy: -344.823 Base-Backbone interact. energy: 2.435 local terms energy: -339.361894 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -103.110 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1113.342815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.342815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.451607 (E_RNA) where: Base-Base interactions energy: -771.446 where: short stacking energy: -337.190 Base-Backbone interact. energy: -0.416 local terms energy: -342.588700 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -74.670 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -104.098 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1083.283544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.283544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.457419 (E_RNA) where: Base-Base interactions energy: -779.605 where: short stacking energy: -326.060 Base-Backbone interact. energy: -0.704 local terms energy: -305.148421 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -84.381 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1003.474350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.474350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.039012 (E_RNA) where: Base-Base interactions energy: -683.040 where: short stacking energy: -289.989 Base-Backbone interact. energy: 0.075 local terms energy: -324.074170 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -81.920 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -983.597937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.699248 (E_RNA) where: Base-Base interactions energy: -688.822 where: short stacking energy: -284.920 Base-Backbone interact. energy: 0.173 local terms energy: -297.050721 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -834.639495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.639495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.808223 (E_RNA) where: Base-Base interactions energy: -583.555 where: short stacking energy: -242.193 Base-Backbone interact. energy: 0.980 local terms energy: -262.233496 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -59.995 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: 352 Temperature: 0.900000 Total energy: -1332.656847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.656847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.119516 (E_RNA) where: Base-Base interactions energy: -937.809 where: short stacking energy: -396.235 Base-Backbone interact. energy: 0.138 local terms energy: -395.448459 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -74.318 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -119.435 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1283.560225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.560225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.717173 (E_RNA) where: Base-Base interactions energy: -906.257 where: short stacking energy: -378.759 Base-Backbone interact. energy: -0.292 local terms energy: -378.167701 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -80.577 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -113.836 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1287.439677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.439677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.476431 (E_RNA) where: Base-Base interactions energy: -907.375 where: short stacking energy: -372.156 Base-Backbone interact. energy: -0.007 local terms energy: -381.094537 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -115.872 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1216.658252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.658252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.830971 (E_RNA) where: Base-Base interactions energy: -853.420 where: short stacking energy: -371.306 Base-Backbone interact. energy: -2.418 local terms energy: -361.992682 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1161.842914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.842914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.385073 (E_RNA) where: Base-Base interactions energy: -807.887 where: short stacking energy: -359.062 Base-Backbone interact. energy: -1.144 local terms energy: -353.353932 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -61.100 tors. eta vs tors. theta energy: -105.661 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1142.468279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.468279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.385517 (E_RNA) where: Base-Base interactions energy: -800.889 where: short stacking energy: -339.305 Base-Backbone interact. energy: -0.608 local terms energy: -341.887884 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -108.917 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: 352 Temperature: 1.200000 Total energy: -1013.592115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.592115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.792303 (E_RNA) where: Base-Base interactions energy: -706.835 where: short stacking energy: -299.277 Base-Backbone interact. energy: -0.347 local terms energy: -310.609802 where: bonds (distance) C4'-P energy: -62.978 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -999.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.627513 (E_RNA) where: Base-Base interactions energy: -707.691 where: short stacking energy: -288.895 Base-Backbone interact. energy: -1.169 local terms energy: -298.767167 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -82.739 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -867.313825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.313825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.666759 (E_RNA) where: Base-Base interactions energy: -614.101 where: short stacking energy: -231.092 Base-Backbone interact. energy: -2.207 local terms energy: -263.358935 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -964.493446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.493446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.695054 (E_RNA) where: Base-Base interactions energy: -678.023 where: short stacking energy: -274.761 Base-Backbone interact. energy: 6.042 local terms energy: -294.713821 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -71.742 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1306.864754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.864754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.592806 (E_RNA) where: Base-Base interactions energy: -921.402 where: short stacking energy: -394.454 Base-Backbone interact. energy: -1.262 local terms energy: -384.928941 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -77.338 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1287.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.241328 (E_RNA) where: Base-Base interactions energy: -910.313 where: short stacking energy: -368.213 Base-Backbone interact. energy: -1.740 local terms energy: -376.188674 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -68.045 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -55.909 tors. eta vs tors. theta energy: -108.781 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1283.333072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.333072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.464618 (E_RNA) where: Base-Base interactions energy: -905.488 where: short stacking energy: -369.577 Base-Backbone interact. energy: -2.635 local terms energy: -376.342128 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -78.158 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -112.766 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1187.468235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.468235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.776983 (E_RNA) where: Base-Base interactions energy: -837.789 where: short stacking energy: -365.929 Base-Backbone interact. energy: -0.379 local terms energy: -350.608937 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -72.418 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -106.366 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1158.339438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.339438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.096323 (E_RNA) where: Base-Base interactions energy: -799.296 where: short stacking energy: -340.830 Base-Backbone interact. energy: -0.489 local terms energy: -360.311860 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -106.080 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1150.477983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.477983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.236566 (E_RNA) where: Base-Base interactions energy: -794.997 where: short stacking energy: -342.785 Base-Backbone interact. energy: 1.960 local terms energy: -358.199905 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -106.577 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1026.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.784194 (E_RNA) where: Base-Base interactions energy: -712.630 where: short stacking energy: -304.311 Base-Backbone interact. energy: -1.185 local terms energy: -314.968338 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1013.701039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.701039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.796214 (E_RNA) where: Base-Base interactions energy: -719.946 where: short stacking energy: -306.482 Base-Backbone interact. energy: 0.146 local terms energy: -294.995321 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -867.519504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.519504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.294951 (E_RNA) where: Base-Base interactions energy: -602.535 where: short stacking energy: -251.475 Base-Backbone interact. energy: 0.992 local terms energy: -270.751947 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -962.412799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.412799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.910971 (E_RNA) where: Base-Base interactions energy: -677.262 where: short stacking energy: -277.200 Base-Backbone interact. energy: 0.453 local terms energy: -288.101997 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1315.394114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.394114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.907362 (E_RNA) where: Base-Base interactions energy: -918.833 where: short stacking energy: -381.278 Base-Backbone interact. energy: -2.130 local terms energy: -394.943827 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -117.177 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1295.043133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.043133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.867285 (E_RNA) where: Base-Base interactions energy: -924.875 where: short stacking energy: -381.581 Base-Backbone interact. energy: 0.551 local terms energy: -371.544167 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -111.065 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1283.607756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.607756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.128630 (E_RNA) where: Base-Base interactions energy: -916.205 where: short stacking energy: -392.364 Base-Backbone interact. energy: 1.035 local terms energy: -369.959313 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -78.901 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -115.700 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1165.978917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.978917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.150880 (E_RNA) where: Base-Base interactions energy: -799.979 where: short stacking energy: -338.223 Base-Backbone interact. energy: -0.689 local terms energy: -366.482670 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -102.549 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1150.918380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.918380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.700167 (E_RNA) where: Base-Base interactions energy: -796.644 where: short stacking energy: -349.402 Base-Backbone interact. energy: -0.814 local terms energy: -357.241606 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -107.473 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1136.697596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.697596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.026450 (E_RNA) where: Base-Base interactions energy: -794.234 where: short stacking energy: -345.247 Base-Backbone interact. energy: -1.450 local terms energy: -342.342079 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -102.306 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1033.835862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.835862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.501124 (E_RNA) where: Base-Base interactions energy: -715.364 where: short stacking energy: -303.416 Base-Backbone interact. energy: 3.137 local terms energy: -322.274439 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -92.953 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1009.199998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.199998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.737252 (E_RNA) where: Base-Base interactions energy: -705.863 where: short stacking energy: -302.356 Base-Backbone interact. energy: 0.811 local terms energy: -307.685252 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -87.174 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -969.870937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.870937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.836681 (E_RNA) where: Base-Base interactions energy: -680.913 where: short stacking energy: -277.238 Base-Backbone interact. energy: 3.755 local terms energy: -294.678107 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -853.199647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.864706 (E_RNA) where: Base-Base interactions energy: -606.801 where: short stacking energy: -228.381 Base-Backbone interact. energy: 0.767 local terms energy: -252.831224 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1313.746190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.746190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.815141 (E_RNA) where: Base-Base interactions energy: -930.179 where: short stacking energy: -387.360 Base-Backbone interact. energy: -0.745 local terms energy: -383.890928 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -54.649 tors. eta vs tors. theta energy: -115.558 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1287.885798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.885798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.194374 (E_RNA) where: Base-Base interactions energy: -908.869 where: short stacking energy: -370.745 Base-Backbone interact. energy: -0.890 local terms energy: -379.434927 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -73.304 flat angles C4'-P-C4' energy: -84.155 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -108.942 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1281.324490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.324490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.307508 (E_RNA) where: Base-Base interactions energy: -893.598 where: short stacking energy: -376.827 Base-Backbone interact. energy: -1.308 local terms energy: -387.401214 where: bonds (distance) C4'-P energy: -64.861 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -115.092 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1178.140681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.140681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.786929 (E_RNA) where: Base-Base interactions energy: -831.186 where: short stacking energy: -346.272 Base-Backbone interact. energy: -0.044 local terms energy: -348.557766 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1174.787408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.787408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.492207 (E_RNA) where: Base-Base interactions energy: -812.980 where: short stacking energy: -348.074 Base-Backbone interact. energy: -2.065 local terms energy: -360.447480 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -76.620 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -107.885 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1055.828581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.828581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.700254 (E_RNA) where: Base-Base interactions energy: -745.287 where: short stacking energy: -307.111 Base-Backbone interact. energy: -1.952 local terms energy: -309.461321 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -79.305 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1129.661462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.661462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.481502 (E_RNA) where: Base-Base interactions energy: -793.306 where: short stacking energy: -339.939 Base-Backbone interact. energy: -0.970 local terms energy: -337.205735 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -103.003 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1022.270082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.270082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.973843 (E_RNA) where: Base-Base interactions energy: -705.102 where: short stacking energy: -285.567 Base-Backbone interact. energy: -1.011 local terms energy: -321.860254 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -76.686 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -995.067497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.067497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.820199 (E_RNA) where: Base-Base interactions energy: -693.634 where: short stacking energy: -302.513 Base-Backbone interact. energy: 2.464 local terms energy: -306.649823 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -865.768420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.768420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.392407 (E_RNA) where: Base-Base interactions energy: -627.337 where: short stacking energy: -263.803 Base-Backbone interact. energy: -0.204 local terms energy: -249.851344 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1310.956255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.956255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.701001 (E_RNA) where: Base-Base interactions energy: -940.685 where: short stacking energy: -381.508 Base-Backbone interact. energy: -2.169 local terms energy: -368.847026 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -73.462 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -114.345 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1294.668478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.668478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.229918 (E_RNA) where: Base-Base interactions energy: -920.881 where: short stacking energy: -378.410 Base-Backbone interact. energy: -0.342 local terms energy: -374.006709 where: bonds (distance) C4'-P energy: -67.899 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -109.016 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1287.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.198135 (E_RNA) where: Base-Base interactions energy: -898.638 where: short stacking energy: -381.199 Base-Backbone interact. energy: 0.318 local terms energy: -390.877891 where: bonds (distance) C4'-P energy: -77.234 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -113.942 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1220.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.375566 (E_RNA) where: Base-Base interactions energy: -843.552 where: short stacking energy: -366.204 Base-Backbone interact. energy: -0.225 local terms energy: -377.598453 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -52.182 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1163.046693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.046693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.835242 (E_RNA) where: Base-Base interactions energy: -794.186 where: short stacking energy: -352.513 Base-Backbone interact. energy: -0.677 local terms energy: -369.971901 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -81.154 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -109.579 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1076.173701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.173701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.614952 (E_RNA) where: Base-Base interactions energy: -761.674 where: short stacking energy: -314.357 Base-Backbone interact. energy: -1.621 local terms energy: -316.319749 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -88.539 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1116.985103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.985103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.886823 (E_RNA) where: Base-Base interactions energy: -783.062 where: short stacking energy: -335.589 Base-Backbone interact. energy: 4.599 local terms energy: -339.423608 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -102.713 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1023.751478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.751478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.287458 (E_RNA) where: Base-Base interactions energy: -717.465 where: short stacking energy: -285.154 Base-Backbone interact. energy: 3.557 local terms energy: -313.379146 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -89.543 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -919.501506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.501506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.212883 (E_RNA) where: Base-Base interactions energy: -646.244 where: short stacking energy: -250.545 Base-Backbone interact. energy: 1.697 local terms energy: -281.666858 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -946.808536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.808536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.649464 (E_RNA) where: Base-Base interactions energy: -644.486 where: short stacking energy: -268.153 Base-Backbone interact. energy: -2.240 local terms energy: -301.922896 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1316.542233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.542233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.635114 (E_RNA) where: Base-Base interactions energy: -917.741 where: short stacking energy: -396.339 Base-Backbone interact. energy: -0.272 local terms energy: -399.621936 where: bonds (distance) C4'-P energy: -76.048 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -113.970 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1298.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.974150 (E_RNA) where: Base-Base interactions energy: -921.526 where: short stacking energy: -388.749 Base-Backbone interact. energy: -0.539 local terms energy: -376.909129 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -75.153 flat angles P-C4'-P energy: -57.742 tors. eta vs tors. theta energy: -110.959 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1269.052215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.052215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.787668 (E_RNA) where: Base-Base interactions energy: -897.320 where: short stacking energy: -371.207 Base-Backbone interact. energy: 0.481 local terms energy: -372.949436 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -110.532 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1200.596301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.596301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.157657 (E_RNA) where: Base-Base interactions energy: -841.498 where: short stacking energy: -369.570 Base-Backbone interact. energy: -0.455 local terms energy: -359.205128 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -112.149 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1144.510259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.510259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.748838 (E_RNA) where: Base-Base interactions energy: -781.703 where: short stacking energy: -327.863 Base-Backbone interact. energy: -0.262 local terms energy: -363.784660 where: bonds (distance) C4'-P energy: -64.712 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -86.121 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1119.505320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.505320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.871299 (E_RNA) where: Base-Base interactions energy: -794.061 where: short stacking energy: -338.322 Base-Backbone interact. energy: -0.906 local terms energy: -324.904371 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -95.100 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1063.841516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.841516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.874259 (E_RNA) where: Base-Base interactions energy: -732.682 where: short stacking energy: -315.375 Base-Backbone interact. energy: -1.721 local terms energy: -331.471031 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -92.831 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1035.647238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.647238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.626158 (E_RNA) where: Base-Base interactions energy: -734.517 where: short stacking energy: -289.765 Base-Backbone interact. energy: 2.177 local terms energy: -304.285834 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -857.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.917363 (E_RNA) where: Base-Base interactions energy: -584.384 where: short stacking energy: -233.764 Base-Backbone interact. energy: 1.306 local terms energy: -289.839316 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -956.807460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.807460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.082009 (E_RNA) where: Base-Base interactions energy: -662.490 where: short stacking energy: -268.263 Base-Backbone interact. energy: 0.248 local terms energy: -296.839433 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -61.138 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1332.816489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.816489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.098621 (E_RNA) where: Base-Base interactions energy: -934.316 where: short stacking energy: -385.305 Base-Backbone interact. energy: -2.052 local terms energy: -396.730608 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -77.046 flat angles P-C4'-P energy: -58.858 tors. eta vs tors. theta energy: -116.548 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: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1299.386736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.386736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.151144 (E_RNA) where: Base-Base interactions energy: -913.279 where: short stacking energy: -386.435 Base-Backbone interact. energy: -2.427 local terms energy: -384.445840 where: bonds (distance) C4'-P energy: -75.963 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -113.939 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1226.537309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.537309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.564544 (E_RNA) where: Base-Base interactions energy: -856.099 where: short stacking energy: -370.565 Base-Backbone interact. energy: -0.858 local terms energy: -370.607446 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -113.363 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1264.470301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.470301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.356038 (E_RNA) where: Base-Base interactions energy: -900.657 where: short stacking energy: -371.804 Base-Backbone interact. energy: -0.783 local terms energy: -363.915887 where: bonds (distance) C4'-P energy: -68.426 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -116.869 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1137.295847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.295847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.037287 (E_RNA) where: Base-Base interactions energy: -797.033 where: short stacking energy: -340.727 Base-Backbone interact. energy: -1.169 local terms energy: -341.835360 where: bonds (distance) C4'-P energy: -67.773 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -99.857 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1121.997301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.997301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.960952 (E_RNA) where: Base-Base interactions energy: -781.216 where: short stacking energy: -320.775 Base-Backbone interact. energy: 2.658 local terms energy: -344.403231 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -82.405 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -92.993 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1060.119588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.119588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.091762 (E_RNA) where: Base-Base interactions energy: -754.142 where: short stacking energy: -310.358 Base-Backbone interact. energy: -0.151 local terms energy: -306.798393 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -95.486 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1002.681456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.681456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.292457 (E_RNA) where: Base-Base interactions energy: -710.897 where: short stacking energy: -285.318 Base-Backbone interact. energy: -3.129 local terms energy: -290.266987 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -81.282 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -953.192078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.192078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.638927 (E_RNA) where: Base-Base interactions energy: -673.523 where: short stacking energy: -267.979 Base-Backbone interact. energy: 0.455 local terms energy: -287.570945 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: 7.447 (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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -831.981325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.981325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.394711 (E_RNA) where: Base-Base interactions energy: -593.798 where: short stacking energy: -232.691 Base-Backbone interact. energy: -0.096 local terms energy: -244.500426 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -57.230 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1322.298457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.298457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.844559 (E_RNA) where: Base-Base interactions energy: -939.549 where: short stacking energy: -397.275 Base-Backbone interact. energy: -0.635 local terms energy: -382.661001 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -113.406 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1302.034735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.034735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.035836 (E_RNA) where: Base-Base interactions energy: -898.018 where: short stacking energy: -381.967 Base-Backbone interact. energy: -1.432 local terms energy: -404.586079 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -122.959 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1252.019171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.019171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.414915 (E_RNA) where: Base-Base interactions energy: -877.222 where: short stacking energy: -380.454 Base-Backbone interact. energy: -1.505 local terms energy: -374.688664 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -114.656 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1248.266872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.266872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.209373 (E_RNA) where: Base-Base interactions energy: -877.664 where: short stacking energy: -361.038 Base-Backbone interact. energy: -0.887 local terms energy: -370.658948 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -113.989 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1131.176406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.328161 (E_RNA) where: Base-Base interactions energy: -779.327 where: short stacking energy: -318.457 Base-Backbone interact. energy: -1.615 local terms energy: -351.385650 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -94.633 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1094.018784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.018784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.465829 (E_RNA) where: Base-Base interactions energy: -760.743 where: short stacking energy: -331.819 Base-Backbone interact. energy: -0.079 local terms energy: -333.643651 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1054.962553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.962553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.233836 (E_RNA) where: Base-Base interactions energy: -733.090 where: short stacking energy: -296.940 Base-Backbone interact. energy: -1.325 local terms energy: -322.818523 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -68.642 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -96.484 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1027.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.657441 (E_RNA) where: Base-Base interactions energy: -699.437 where: short stacking energy: -292.046 Base-Backbone interact. energy: -0.879 local terms energy: -330.342095 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -73.084 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -79.861 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -992.035397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.035397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.066582 (E_RNA) where: Base-Base interactions energy: -682.701 where: short stacking energy: -292.104 Base-Backbone interact. energy: 0.969 local terms energy: -312.334989 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -65.869 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -824.216810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.023650 (E_RNA) where: Base-Base interactions energy: -586.492 where: short stacking energy: -226.800 Base-Backbone interact. energy: 1.346 local terms energy: -246.878131 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1344.121071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.121071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.548218 (E_RNA) where: Base-Base interactions energy: -954.192 where: short stacking energy: -395.748 Base-Backbone interact. energy: -1.821 local terms energy: -388.535510 where: bonds (distance) C4'-P energy: -67.709 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -51.150 tors. eta vs tors. theta energy: -121.334 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1309.209685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.209685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.931244 (E_RNA) where: Base-Base interactions energy: -921.511 where: short stacking energy: -389.792 Base-Backbone interact. energy: -0.856 local terms energy: -388.564504 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -115.834 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1224.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.360533 (E_RNA) where: Base-Base interactions energy: -848.046 where: short stacking energy: -368.720 Base-Backbone interact. energy: -0.691 local terms energy: -376.623974 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -85.794 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -113.756 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1235.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.535207 (E_RNA) where: Base-Base interactions energy: -882.745 where: short stacking energy: -373.245 Base-Backbone interact. energy: -2.656 local terms energy: -350.134034 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -81.145 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -110.404 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1139.471688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.471688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.125115 (E_RNA) where: Base-Base interactions energy: -799.445 where: short stacking energy: -339.348 Base-Backbone interact. energy: 0.754 local terms energy: -341.434067 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -102.382 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1119.627956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.627956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.544729 (E_RNA) where: Base-Base interactions energy: -774.285 where: short stacking energy: -335.641 Base-Backbone interact. energy: -0.858 local terms energy: -345.401260 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -75.631 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -100.247 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: 360 Temperature: 1.200000 Total energy: -1078.085529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.085529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.371919 (E_RNA) where: Base-Base interactions energy: -739.776 where: short stacking energy: -306.525 Base-Backbone interact. energy: -0.329 local terms energy: -339.266120 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -92.859 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1011.752897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.752897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.833927 (E_RNA) where: Base-Base interactions energy: -709.429 where: short stacking energy: -302.901 Base-Backbone interact. energy: 6.847 local terms energy: -311.251868 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -988.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.504274 (E_RNA) where: Base-Base interactions energy: -704.836 where: short stacking energy: -293.158 Base-Backbone interact. energy: 4.305 local terms energy: -288.972809 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -79.448 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -855.522778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.522778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.577596 (E_RNA) where: Base-Base interactions energy: -601.137 where: short stacking energy: -239.516 Base-Backbone interact. energy: -0.406 local terms energy: -263.035137 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -74.310 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1326.660196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.660196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.232610 (E_RNA) where: Base-Base interactions energy: -938.365 where: short stacking energy: -386.568 Base-Backbone interact. energy: -0.639 local terms energy: -388.228356 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -83.183 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -113.480 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1263.233307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.233307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.672067 (E_RNA) where: Base-Base interactions energy: -872.283 where: short stacking energy: -386.938 Base-Backbone interact. energy: -1.423 local terms energy: -389.966163 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -57.468 tors. eta vs tors. theta energy: -115.396 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1284.195857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.195857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.619825 (E_RNA) where: Base-Base interactions energy: -904.556 where: short stacking energy: -376.594 Base-Backbone interact. energy: -2.046 local terms energy: -378.017797 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -77.751 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -112.925 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1187.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.962584 (E_RNA) where: Base-Base interactions energy: -841.148 where: short stacking energy: -361.025 Base-Backbone interact. energy: -0.885 local terms energy: -346.929412 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -108.207 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1206.425737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.425737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.027850 (E_RNA) where: Base-Base interactions energy: -859.238 where: short stacking energy: -351.515 Base-Backbone interact. energy: -0.337 local terms energy: -347.453311 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -78.109 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1093.996924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.996924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.646707 (E_RNA) where: Base-Base interactions energy: -776.866 where: short stacking energy: -320.337 Base-Backbone interact. energy: -0.885 local terms energy: -316.895615 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -97.154 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1120.914581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.914581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.989421 (E_RNA) where: Base-Base interactions energy: -773.468 where: short stacking energy: -308.828 Base-Backbone interact. energy: -0.660 local terms energy: -347.861979 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -98.767 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1024.627257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.627257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.198736 (E_RNA) where: Base-Base interactions energy: -731.558 where: short stacking energy: -310.363 Base-Backbone interact. energy: -1.903 local terms energy: -291.737721 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -989.682100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.682100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.343178 (E_RNA) where: Base-Base interactions energy: -709.627 where: short stacking energy: -296.493 Base-Backbone interact. energy: -2.825 local terms energy: -278.891838 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -859.045980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.045980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.183773 (E_RNA) where: Base-Base interactions energy: -595.395 where: short stacking energy: -230.366 Base-Backbone interact. energy: 8.081 local terms energy: -282.870510 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -68.949 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1322.544499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.544499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.402767 (E_RNA) where: Base-Base interactions energy: -931.405 where: short stacking energy: -394.556 Base-Backbone interact. energy: -1.598 local terms energy: -390.399943 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -72.085 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -118.092 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1257.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.847701 (E_RNA) where: Base-Base interactions energy: -876.572 where: short stacking energy: -382.484 Base-Backbone interact. energy: -0.209 local terms energy: -381.066955 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -69.469 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -112.861 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1285.982633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.982633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.451219 (E_RNA) where: Base-Base interactions energy: -913.201 where: short stacking energy: -364.383 Base-Backbone interact. energy: -1.137 local terms energy: -373.113903 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -61.472 flat angles C4'-P-C4' energy: -80.459 flat angles P-C4'-P energy: -55.638 tors. eta vs tors. theta energy: -113.056 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1203.439969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.439969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.527343 (E_RNA) where: Base-Base interactions energy: -842.757 where: short stacking energy: -371.474 Base-Backbone interact. energy: -0.361 local terms energy: -361.409001 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -110.377 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1195.961098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.961098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.866106 (E_RNA) where: Base-Base interactions energy: -848.745 where: short stacking energy: -357.785 Base-Backbone interact. energy: -0.429 local terms energy: -347.692296 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -104.985 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1091.184955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.184955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.703299 (E_RNA) where: Base-Base interactions energy: -763.471 where: short stacking energy: -323.759 Base-Backbone interact. energy: -0.989 local terms energy: -327.243081 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1123.933073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.933073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.046753 (E_RNA) where: Base-Base interactions energy: -790.127 where: short stacking energy: -342.986 Base-Backbone interact. energy: 1.626 local terms energy: -336.545881 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -113.640 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1028.409511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.409511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.888432 (E_RNA) where: Base-Base interactions energy: -731.211 where: short stacking energy: -293.786 Base-Backbone interact. energy: 3.838 local terms energy: -306.515075 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -967.347587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.347587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.340355 (E_RNA) where: Base-Base interactions energy: -702.177 where: short stacking energy: -294.118 Base-Backbone interact. energy: 0.454 local terms energy: -267.616864 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -830.952701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.952701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.037480 (E_RNA) where: Base-Base interactions energy: -597.836 where: short stacking energy: -233.095 Base-Backbone interact. energy: -1.276 local terms energy: -249.925201 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 18.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1320.159446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.159446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.666833 (E_RNA) where: Base-Base interactions energy: -939.039 where: short stacking energy: -394.128 Base-Backbone interact. energy: 0.482 local terms energy: -382.110800 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -82.075 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1306.637344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.637344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.461251 (E_RNA) where: Base-Base interactions energy: -923.692 where: short stacking energy: -379.808 Base-Backbone interact. energy: -0.794 local terms energy: -382.974670 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -83.107 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -115.463 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1237.459012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.459012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.638890 (E_RNA) where: Base-Base interactions energy: -865.178 where: short stacking energy: -368.483 Base-Backbone interact. energy: -1.341 local terms energy: -373.119001 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -113.445 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1215.395537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.395537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.391985 (E_RNA) where: Base-Base interactions energy: -840.248 where: short stacking energy: -360.248 Base-Backbone interact. energy: -0.285 local terms energy: -375.858436 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -74.917 flat angles C4'-P-C4' energy: -82.181 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -115.787 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1188.674558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.674558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.884937 (E_RNA) where: Base-Base interactions energy: -832.419 where: short stacking energy: -360.622 Base-Backbone interact. energy: -2.399 local terms energy: -355.066721 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -110.547 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1154.273396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.273396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.179117 (E_RNA) where: Base-Base interactions energy: -802.007 where: short stacking energy: -335.950 Base-Backbone interact. energy: -1.684 local terms energy: -351.487982 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -105.909 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1066.037540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.037540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.525629 (E_RNA) where: Base-Base interactions energy: -758.029 where: short stacking energy: -320.211 Base-Backbone interact. energy: -0.920 local terms energy: -307.576091 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1029.801450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.801450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.087284 (E_RNA) where: Base-Base interactions energy: -729.716 where: short stacking energy: -301.675 Base-Backbone interact. energy: -1.665 local terms energy: -303.706648 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -89.121 Dist. restrs. and SS energy: 5.286 (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: 363 Temperature: 1.300000 Total energy: -960.510239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.510239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.203045 (E_RNA) where: Base-Base interactions energy: -681.360 where: short stacking energy: -282.907 Base-Backbone interact. energy: 1.872 local terms energy: -283.714648 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -75.376 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -836.322945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.322945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.547523 (E_RNA) where: Base-Base interactions energy: -574.178 where: short stacking energy: -255.272 Base-Backbone interact. energy: -0.370 local terms energy: -270.999812 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1330.542463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.542463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.960930 (E_RNA) where: Base-Base interactions energy: -945.481 where: short stacking energy: -389.180 Base-Backbone interact. energy: -0.894 local terms energy: -384.586012 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -119.268 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1306.795195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.795195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.665801 (E_RNA) where: Base-Base interactions energy: -919.002 where: short stacking energy: -378.208 Base-Backbone interact. energy: 0.009 local terms energy: -388.672326 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -114.408 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1245.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.962753 (E_RNA) where: Base-Base interactions energy: -873.891 where: short stacking energy: -378.525 Base-Backbone interact. energy: -1.738 local terms energy: -370.333997 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -108.231 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1239.980022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.980022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.043315 (E_RNA) where: Base-Base interactions energy: -875.596 where: short stacking energy: -383.595 Base-Backbone interact. energy: -1.059 local terms energy: -364.388187 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -115.210 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: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1177.052179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.052179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.276528 (E_RNA) where: Base-Base interactions energy: -828.612 where: short stacking energy: -361.232 Base-Backbone interact. energy: -2.988 local terms energy: -346.676143 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -114.044 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1161.600258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.600258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.775151 (E_RNA) where: Base-Base interactions energy: -823.412 where: short stacking energy: -357.174 Base-Backbone interact. energy: -1.189 local terms energy: -340.174421 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -73.204 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -105.486 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1047.315167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.315167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.536003 (E_RNA) where: Base-Base interactions energy: -738.635 where: short stacking energy: -301.866 Base-Backbone interact. energy: -1.129 local terms energy: -308.772737 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1045.822947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.520886 (E_RNA) where: Base-Base interactions energy: -739.110 where: short stacking energy: -305.657 Base-Backbone interact. energy: 2.819 local terms energy: -311.229639 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -88.373 Dist. restrs. and SS energy: 1.698 (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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -944.378699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.378699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.074346 (E_RNA) where: Base-Base interactions energy: -659.690 where: short stacking energy: -250.022 Base-Backbone interact. energy: -1.185 local terms energy: -286.199699 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -71.460 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -837.981777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.981777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.244905 (E_RNA) where: Base-Base interactions energy: -593.176 where: short stacking energy: -240.724 Base-Backbone interact. energy: 2.702 local terms energy: -264.770896 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 17.263 (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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1337.932868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.932868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.344316 (E_RNA) where: Base-Base interactions energy: -942.642 where: short stacking energy: -389.020 Base-Backbone interact. energy: -1.020 local terms energy: -394.682709 where: bonds (distance) C4'-P energy: -73.071 bonds (distance) P-C4' energy: -71.387 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -120.527 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1310.807913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.807913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.217754 (E_RNA) where: Base-Base interactions energy: -933.381 where: short stacking energy: -397.053 Base-Backbone interact. energy: -1.639 local terms energy: -377.198297 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -78.001 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -113.885 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1221.599503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.599503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.144714 (E_RNA) where: Base-Base interactions energy: -840.123 where: short stacking energy: -361.530 Base-Backbone interact. energy: -0.728 local terms energy: -381.293820 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1256.757626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.757626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.815669 (E_RNA) where: Base-Base interactions energy: -867.513 where: short stacking energy: -357.613 Base-Backbone interact. energy: -1.293 local terms energy: -389.009205 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -112.611 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1170.833171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.833171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.445294 (E_RNA) where: Base-Base interactions energy: -822.293 where: short stacking energy: -351.677 Base-Backbone interact. energy: -0.246 local terms energy: -348.906132 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1148.709974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.709974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.849725 (E_RNA) where: Base-Base interactions energy: -813.074 where: short stacking energy: -348.340 Base-Backbone interact. energy: -0.375 local terms energy: -336.399945 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -100.510 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1028.932223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.932223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.824832 (E_RNA) where: Base-Base interactions energy: -724.853 where: short stacking energy: -296.943 Base-Backbone interact. energy: -2.158 local terms energy: -302.813694 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -91.771 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1030.244273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.244273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.007846 (E_RNA) where: Base-Base interactions energy: -715.266 where: short stacking energy: -296.181 Base-Backbone interact. energy: 1.446 local terms energy: -317.187966 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -968.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.974280 (E_RNA) where: Base-Base interactions energy: -683.270 where: short stacking energy: -286.107 Base-Backbone interact. energy: 6.012 local terms energy: -295.716558 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -78.094 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -835.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.024315 (E_RNA) where: Base-Base interactions energy: -590.478 where: short stacking energy: -231.851 Base-Backbone interact. energy: -0.144 local terms energy: -253.402834 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -60.367 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1309.164692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.164692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.613044 (E_RNA) where: Base-Base interactions energy: -914.888 where: short stacking energy: -388.667 Base-Backbone interact. energy: -1.609 local terms energy: -393.116017 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -117.648 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1322.684680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.684680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.017440 (E_RNA) where: Base-Base interactions energy: -934.745 where: short stacking energy: -386.649 Base-Backbone interact. energy: -0.537 local terms energy: -387.734586 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -114.196 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1275.960620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.960620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.765660 (E_RNA) where: Base-Base interactions energy: -909.072 where: short stacking energy: -382.022 Base-Backbone interact. energy: -1.402 local terms energy: -366.290940 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -115.856 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1201.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.247285 (E_RNA) where: Base-Base interactions energy: -835.211 where: short stacking energy: -348.934 Base-Backbone interact. energy: -1.131 local terms energy: -366.905946 where: bonds (distance) C4'-P energy: -66.508 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -103.988 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1154.591901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.591901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.122310 (E_RNA) where: Base-Base interactions energy: -815.592 where: short stacking energy: -335.205 Base-Backbone interact. energy: -0.318 local terms energy: -340.212735 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -99.788 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1112.395487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.395487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.982335 (E_RNA) where: Base-Base interactions energy: -777.818 where: short stacking energy: -306.166 Base-Backbone interact. energy: 1.220 local terms energy: -336.384166 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -97.865 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1012.564265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.564265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.010698 (E_RNA) where: Base-Base interactions energy: -698.169 where: short stacking energy: -289.258 Base-Backbone interact. energy: 0.330 local terms energy: -316.171787 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -71.905 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1014.023909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.456510 (E_RNA) where: Base-Base interactions energy: -705.890 where: short stacking energy: -285.020 Base-Backbone interact. energy: -0.833 local terms energy: -308.733326 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -996.437896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.437896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.572305 (E_RNA) where: Base-Base interactions energy: -681.175 where: short stacking energy: -292.093 Base-Backbone interact. energy: 0.264 local terms energy: -318.660879 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -87.970 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -827.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.357691 (E_RNA) where: Base-Base interactions energy: -595.221 where: short stacking energy: -229.083 Base-Backbone interact. energy: 0.742 local terms energy: -247.878966 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1311.921955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.921955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.823021 (E_RNA) where: Base-Base interactions energy: -927.198 where: short stacking energy: -386.973 Base-Backbone interact. energy: -0.387 local terms energy: -385.237757 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -71.484 flat angles C4'-P-C4' energy: -82.679 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -115.904 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1319.767190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.767190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.080617 (E_RNA) where: Base-Base interactions energy: -940.940 where: short stacking energy: -384.623 Base-Backbone interact. energy: 0.994 local terms energy: -381.134959 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -117.598 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1289.270042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.270042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.021741 (E_RNA) where: Base-Base interactions energy: -906.028 where: short stacking energy: -378.061 Base-Backbone interact. energy: 0.199 local terms energy: -384.192909 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -112.497 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1194.784186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.784186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.267179 (E_RNA) where: Base-Base interactions energy: -848.303 where: short stacking energy: -353.830 Base-Backbone interact. energy: -1.919 local terms energy: -345.045812 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -99.647 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1160.496535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.496535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.304437 (E_RNA) where: Base-Base interactions energy: -815.557 where: short stacking energy: -346.393 Base-Backbone interact. energy: -0.097 local terms energy: -345.651160 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1134.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.842480 (E_RNA) where: Base-Base interactions energy: -804.758 where: short stacking energy: -353.100 Base-Backbone interact. energy: -0.555 local terms energy: -330.529711 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -104.026 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1053.675607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.675607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.101488 (E_RNA) where: Base-Base interactions energy: -727.217 where: short stacking energy: -313.387 Base-Backbone interact. energy: -1.103 local terms energy: -326.781790 where: bonds (distance) C4'-P energy: -63.509 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -88.865 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1006.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.181759 (E_RNA) where: Base-Base interactions energy: -702.576 where: short stacking energy: -299.753 Base-Backbone interact. energy: -0.681 local terms energy: -303.924644 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -90.805 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -996.061181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.162626 (E_RNA) where: Base-Base interactions energy: -701.062 where: short stacking energy: -287.043 Base-Backbone interact. energy: -4.200 local terms energy: -297.900563 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -68.443 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -77.482 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -809.394698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.394698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.966333 (E_RNA) where: Base-Base interactions energy: -557.266 where: short stacking energy: -231.960 Base-Backbone interact. energy: -2.049 local terms energy: -267.650898 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -68.916 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 17.572 (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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1315.426582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.426582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.968973 (E_RNA) where: Base-Base interactions energy: -926.681 where: short stacking energy: -390.107 Base-Backbone interact. energy: -0.957 local terms energy: -388.330724 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -70.403 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -118.059 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1304.341705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.341705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.510268 (E_RNA) where: Base-Base interactions energy: -917.741 where: short stacking energy: -386.890 Base-Backbone interact. energy: -1.089 local terms energy: -385.680192 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -82.929 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -114.388 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1254.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.884009 (E_RNA) where: Base-Base interactions energy: -875.776 where: short stacking energy: -367.158 Base-Backbone interact. energy: -1.018 local terms energy: -378.089558 where: bonds (distance) C4'-P energy: -69.737 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1193.019453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.019453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.905710 (E_RNA) where: Base-Base interactions energy: -816.393 where: short stacking energy: -352.938 Base-Backbone interact. energy: 0.399 local terms energy: -378.911583 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -106.566 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1159.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.768986 (E_RNA) where: Base-Base interactions energy: -807.246 where: short stacking energy: -323.883 Base-Backbone interact. energy: -1.787 local terms energy: -351.736710 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -106.975 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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1128.182578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.182578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.357193 (E_RNA) where: Base-Base interactions energy: -789.775 where: short stacking energy: -326.245 Base-Backbone interact. energy: -1.005 local terms energy: -338.577209 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -101.747 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1051.603944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.603944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.851872 (E_RNA) where: Base-Base interactions energy: -751.171 where: short stacking energy: -313.373 Base-Backbone interact. energy: 2.672 local terms energy: -304.352720 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1023.331367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.331367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.981484 (E_RNA) where: Base-Base interactions energy: -734.224 where: short stacking energy: -320.988 Base-Backbone interact. energy: -1.183 local terms energy: -291.573744 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -92.607 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1009.438437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.438437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.899683 (E_RNA) where: Base-Base interactions energy: -717.750 where: short stacking energy: -310.921 Base-Backbone interact. energy: 0.358 local terms energy: -293.507399 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -89.222 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -795.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.482106 (E_RNA) where: Base-Base interactions energy: -558.728 where: short stacking energy: -233.082 Base-Backbone interact. energy: -0.312 local terms energy: -257.441600 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1306.776295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.776295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.637226 (E_RNA) where: Base-Base interactions energy: -935.605 where: short stacking energy: -392.709 Base-Backbone interact. energy: 1.610 local terms energy: -373.642338 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -68.797 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -113.563 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1286.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.637938 (E_RNA) where: Base-Base interactions energy: -907.331 where: short stacking energy: -370.721 Base-Backbone interact. energy: -2.947 local terms energy: -376.359748 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -106.483 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1281.541836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.541836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.866329 (E_RNA) where: Base-Base interactions energy: -924.308 where: short stacking energy: -383.326 Base-Backbone interact. energy: -1.372 local terms energy: -356.186080 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -69.043 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -110.781 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1197.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.084345 (E_RNA) where: Base-Base interactions energy: -847.500 where: short stacking energy: -369.508 Base-Backbone interact. energy: -0.114 local terms energy: -351.470927 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -104.430 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1167.278985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.278985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.336508 (E_RNA) where: Base-Base interactions energy: -820.461 where: short stacking energy: -356.088 Base-Backbone interact. energy: -0.016 local terms energy: -347.859781 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -106.945 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1147.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.944190 (E_RNA) where: Base-Base interactions energy: -797.217 where: short stacking energy: -343.556 Base-Backbone interact. energy: 0.135 local terms energy: -351.862319 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -101.172 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1034.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.162741 (E_RNA) where: Base-Base interactions energy: -714.133 where: short stacking energy: -311.094 Base-Backbone interact. energy: -0.942 local terms energy: -320.087898 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -83.032 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1023.092160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.092160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.844237 (E_RNA) where: Base-Base interactions energy: -705.524 where: short stacking energy: -301.884 Base-Backbone interact. energy: -0.642 local terms energy: -317.678201 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -83.980 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -979.166472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.166472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.346541 (E_RNA) where: Base-Base interactions energy: -683.330 where: short stacking energy: -279.099 Base-Backbone interact. energy: -0.681 local terms energy: -296.335664 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -842.839382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.839382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.908384 (E_RNA) where: Base-Base interactions energy: -588.432 where: short stacking energy: -235.238 Base-Backbone interact. energy: 1.334 local terms energy: -267.810478 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1332.356425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.356425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.801410 (E_RNA) where: Base-Base interactions energy: -934.292 where: short stacking energy: -383.328 Base-Backbone interact. energy: -1.387 local terms energy: -397.121808 where: bonds (distance) C4'-P energy: -74.394 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -107.966 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1289.879034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.879034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.756365 (E_RNA) where: Base-Base interactions energy: -904.729 where: short stacking energy: -382.849 Base-Backbone interact. energy: -0.038 local terms energy: -386.989469 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -114.822 Dist. restrs. and SS energy: 1.877 (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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1295.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.437595 (E_RNA) where: Base-Base interactions energy: -909.028 where: short stacking energy: -375.924 Base-Backbone interact. energy: -0.244 local terms energy: -388.166160 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -119.253 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1214.861910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.861910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.098661 (E_RNA) where: Base-Base interactions energy: -837.772 where: short stacking energy: -381.130 Base-Backbone interact. energy: -1.272 local terms energy: -378.054725 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -77.975 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -115.510 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1167.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.552375 (E_RNA) where: Base-Base interactions energy: -827.711 where: short stacking energy: -340.758 Base-Backbone interact. energy: -0.621 local terms energy: -341.220913 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -101.254 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: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1138.268897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.268897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.676385 (E_RNA) where: Base-Base interactions energy: -791.942 where: short stacking energy: -354.655 Base-Backbone interact. energy: -0.333 local terms energy: -348.401771 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -109.348 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1030.048918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.048918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.665083 (E_RNA) where: Base-Base interactions energy: -728.873 where: short stacking energy: -305.469 Base-Backbone interact. energy: -0.498 local terms energy: -301.293837 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1030.254895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.254895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.661040 (E_RNA) where: Base-Base interactions energy: -726.709 where: short stacking energy: -292.854 Base-Backbone interact. energy: 0.127 local terms energy: -305.079938 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -84.374 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1001.235243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.235243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.112656 (E_RNA) where: Base-Base interactions energy: -687.064 where: short stacking energy: -294.503 Base-Backbone interact. energy: -2.133 local terms energy: -313.915833 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: 1.877 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -812.978819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.978819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.637494 (E_RNA) where: Base-Base interactions energy: -566.087 where: short stacking energy: -230.757 Base-Backbone interact. energy: -1.015 local terms energy: -262.535451 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 16.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1314.121590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.121590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.285748 (E_RNA) where: Base-Base interactions energy: -926.818 where: short stacking energy: -391.435 Base-Backbone interact. energy: -0.498 local terms energy: -387.969067 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -79.619 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -117.060 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1320.569464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.569464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.024459 (E_RNA) where: Base-Base interactions energy: -920.839 where: short stacking energy: -390.270 Base-Backbone interact. energy: -1.722 local terms energy: -398.463485 where: bonds (distance) C4'-P energy: -71.779 bonds (distance) P-C4' energy: -74.727 flat angles C4'-P-C4' energy: -82.023 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -114.052 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1259.757040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.757040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.379642 (E_RNA) where: Base-Base interactions energy: -897.213 where: short stacking energy: -383.912 Base-Backbone interact. energy: -1.722 local terms energy: -361.445154 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -68.445 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -113.473 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1168.120530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.120530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.761255 (E_RNA) where: Base-Base interactions energy: -779.417 where: short stacking energy: -339.475 Base-Backbone interact. energy: -0.845 local terms energy: -388.499255 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -113.764 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1158.544179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.544179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.402148 (E_RNA) where: Base-Base interactions energy: -826.372 where: short stacking energy: -348.533 Base-Backbone interact. energy: -2.555 local terms energy: -331.475742 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -100.192 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1142.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.285594 (E_RNA) where: Base-Base interactions energy: -815.429 where: short stacking energy: -343.656 Base-Backbone interact. energy: -0.894 local terms energy: -326.962890 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -108.190 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1041.108760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.108760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.062267 (E_RNA) where: Base-Base interactions energy: -733.765 where: short stacking energy: -319.135 Base-Backbone interact. energy: 0.631 local terms energy: -308.928045 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -93.831 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -999.287517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.287517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.110391 (E_RNA) where: Base-Base interactions energy: -712.647 where: short stacking energy: -301.339 Base-Backbone interact. energy: 0.721 local terms energy: -291.184706 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1004.369937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.369937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.826217 (E_RNA) where: Base-Base interactions energy: -700.543 where: short stacking energy: -296.256 Base-Backbone interact. energy: -0.059 local terms energy: -306.224434 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -81.182 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -844.605346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.605346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.205091 (E_RNA) where: Base-Base interactions energy: -604.568 where: short stacking energy: -226.486 Base-Backbone interact. energy: -0.558 local terms energy: -250.079128 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1313.983575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.983575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.657268 (E_RNA) where: Base-Base interactions energy: -923.230 where: short stacking energy: -387.858 Base-Backbone interact. energy: -1.571 local terms energy: -389.856041 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -116.119 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1294.640840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.640840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.326406 (E_RNA) where: Base-Base interactions energy: -929.923 where: short stacking energy: -397.959 Base-Backbone interact. energy: -0.609 local terms energy: -364.794378 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -108.287 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1274.693565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.693565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.557729 (E_RNA) where: Base-Base interactions energy: -890.271 where: short stacking energy: -386.617 Base-Backbone interact. energy: -1.202 local terms energy: -384.083943 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -55.433 tors. eta vs tors. theta energy: -118.386 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1199.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.180585 (E_RNA) where: Base-Base interactions energy: -838.049 where: short stacking energy: -365.042 Base-Backbone interact. energy: -0.107 local terms energy: -362.024124 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -112.269 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1163.625159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.625159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.113797 (E_RNA) where: Base-Base interactions energy: -825.678 where: short stacking energy: -351.393 Base-Backbone interact. energy: -1.569 local terms energy: -337.866591 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -99.811 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1127.976462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.976462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.187277 (E_RNA) where: Base-Base interactions energy: -792.682 where: short stacking energy: -351.980 Base-Backbone interact. energy: -1.342 local terms energy: -336.162773 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -104.379 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1038.923732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.923732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.799585 (E_RNA) where: Base-Base interactions energy: -731.724 where: short stacking energy: -313.903 Base-Backbone interact. energy: -0.929 local terms energy: -308.146596 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -84.475 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1044.068943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.068943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.513350 (E_RNA) where: Base-Base interactions energy: -740.228 where: short stacking energy: -313.315 Base-Backbone interact. energy: 3.539 local terms energy: -308.824780 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -92.463 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -994.121094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.121094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.892243 (E_RNA) where: Base-Base interactions energy: -688.837 where: short stacking energy: -264.104 Base-Backbone interact. energy: -1.370 local terms energy: -308.684802 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -840.427189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.427189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.325455 (E_RNA) where: Base-Base interactions energy: -619.069 where: short stacking energy: -247.960 Base-Backbone interact. energy: -1.091 local terms energy: -235.165408 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1329.867563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.867563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.378769 (E_RNA) where: Base-Base interactions energy: -946.545 where: short stacking energy: -393.190 Base-Backbone interact. energy: -1.135 local terms energy: -382.698831 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1295.954586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.317467 (E_RNA) where: Base-Base interactions energy: -913.307 where: short stacking energy: -383.235 Base-Backbone interact. energy: 0.001 local terms energy: -383.011563 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -111.277 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1264.048983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.048983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.772200 (E_RNA) where: Base-Base interactions energy: -903.078 where: short stacking energy: -374.046 Base-Backbone interact. energy: -1.586 local terms energy: -360.108375 where: bonds (distance) C4'-P energy: -67.884 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -105.065 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: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1191.908720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.908720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.732174 (E_RNA) where: Base-Base interactions energy: -819.341 where: short stacking energy: -361.627 Base-Backbone interact. energy: -0.375 local terms energy: -373.016641 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -108.447 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1161.369679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.369679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.186111 (E_RNA) where: Base-Base interactions energy: -830.571 where: short stacking energy: -348.739 Base-Backbone interact. energy: -0.796 local terms energy: -331.819230 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -101.598 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1126.023985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.023985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.190128 (E_RNA) where: Base-Base interactions energy: -788.318 where: short stacking energy: -349.511 Base-Backbone interact. energy: -0.901 local terms energy: -337.971119 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -74.062 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -100.389 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1058.499810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.499810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.083530 (E_RNA) where: Base-Base interactions energy: -730.724 where: short stacking energy: -293.893 Base-Backbone interact. energy: -1.408 local terms energy: -326.951165 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1038.710218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.710218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.004289 (E_RNA) where: Base-Base interactions energy: -723.573 where: short stacking energy: -325.145 Base-Backbone interact. energy: -0.934 local terms energy: -315.496602 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -73.028 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -945.605263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.605263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.473697 (E_RNA) where: Base-Base interactions energy: -670.092 where: short stacking energy: -274.648 Base-Backbone interact. energy: 3.698 local terms energy: -281.079785 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -71.404 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -831.384459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.384459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.751939 (E_RNA) where: Base-Base interactions energy: -562.401 where: short stacking energy: -225.803 Base-Backbone interact. energy: 1.319 local terms energy: -281.669827 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1315.993995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.993995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.478886 (E_RNA) where: Base-Base interactions energy: -927.145 where: short stacking energy: -375.762 Base-Backbone interact. energy: -1.760 local terms energy: -387.574616 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -118.153 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1312.622536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.622536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.625210 (E_RNA) where: Base-Base interactions energy: -925.433 where: short stacking energy: -378.621 Base-Backbone interact. energy: -1.527 local terms energy: -386.665198 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -55.919 tors. eta vs tors. theta energy: -112.852 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1255.027558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.027558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.655409 (E_RNA) where: Base-Base interactions energy: -885.130 where: short stacking energy: -366.894 Base-Backbone interact. energy: -1.416 local terms energy: -369.109577 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -55.980 tors. eta vs tors. theta energy: -116.238 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1195.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.947148 (E_RNA) where: Base-Base interactions energy: -824.406 where: short stacking energy: -371.961 Base-Backbone interact. energy: -0.411 local terms energy: -372.130052 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -79.415 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -115.734 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1172.500991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.500991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.227691 (E_RNA) where: Base-Base interactions energy: -827.544 where: short stacking energy: -340.151 Base-Backbone interact. energy: -0.723 local terms energy: -344.960967 where: bonds (distance) C4'-P energy: -65.877 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -106.490 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1118.630731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.630731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.538868 (E_RNA) where: Base-Base interactions energy: -793.660 where: short stacking energy: -326.000 Base-Backbone interact. energy: -0.514 local terms energy: -326.364839 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -102.269 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1069.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.524986 (E_RNA) where: Base-Base interactions energy: -755.819 where: short stacking energy: -311.551 Base-Backbone interact. energy: -0.421 local terms energy: -315.285689 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -88.494 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1032.444410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.444410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.458188 (E_RNA) where: Base-Base interactions energy: -750.504 where: short stacking energy: -299.306 Base-Backbone interact. energy: -1.512 local terms energy: -282.442478 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -80.652 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -987.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.404965 (E_RNA) where: Base-Base interactions energy: -693.652 where: short stacking energy: -280.003 Base-Backbone interact. energy: -1.485 local terms energy: -295.267916 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -87.029 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -851.177515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.177515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.184731 (E_RNA) where: Base-Base interactions energy: -580.740 where: short stacking energy: -238.604 Base-Backbone interact. energy: -0.406 local terms energy: -277.038239 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -68.730 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1326.034396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.417604 (E_RNA) where: Base-Base interactions energy: -938.460 where: short stacking energy: -380.804 Base-Backbone interact. energy: -0.459 local terms energy: -387.499370 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -72.868 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -110.398 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1319.745169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.745169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.086511 (E_RNA) where: Base-Base interactions energy: -918.786 where: short stacking energy: -378.938 Base-Backbone interact. energy: -1.974 local terms energy: -399.326954 where: bonds (distance) C4'-P energy: -74.075 bonds (distance) P-C4' energy: -68.879 flat angles C4'-P-C4' energy: -82.536 flat angles P-C4'-P energy: -58.998 tors. eta vs tors. theta energy: -114.839 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1265.962717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.962717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.599638 (E_RNA) where: Base-Base interactions energy: -877.312 where: short stacking energy: -360.066 Base-Backbone interact. energy: -1.225 local terms energy: -388.062678 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -110.688 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1180.092511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.092511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.867779 (E_RNA) where: Base-Base interactions energy: -825.481 where: short stacking energy: -354.805 Base-Backbone interact. energy: 0.394 local terms energy: -355.780410 where: bonds (distance) C4'-P energy: -61.248 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -105.591 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1168.399314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.399314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.489850 (E_RNA) where: Base-Base interactions energy: -799.973 where: short stacking energy: -354.796 Base-Backbone interact. energy: -1.350 local terms energy: -368.167283 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -107.163 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1152.205876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.205876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.016160 (E_RNA) where: Base-Base interactions energy: -808.409 where: short stacking energy: -336.455 Base-Backbone interact. energy: -1.054 local terms energy: -343.553660 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1051.663240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.663240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.557226 (E_RNA) where: Base-Base interactions energy: -730.255 where: short stacking energy: -326.457 Base-Backbone interact. energy: 0.521 local terms energy: -323.823486 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -95.975 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1003.456194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.456194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.937384 (E_RNA) where: Base-Base interactions energy: -687.046 where: short stacking energy: -294.203 Base-Backbone interact. energy: -0.578 local terms energy: -319.313709 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1000.337034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.188104 (E_RNA) where: Base-Base interactions energy: -690.303 where: short stacking energy: -280.646 Base-Backbone interact. energy: 0.058 local terms energy: -312.943207 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -86.743 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -857.940032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.940032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.418956 (E_RNA) where: Base-Base interactions energy: -616.009 where: short stacking energy: -243.974 Base-Backbone interact. energy: 3.091 local terms energy: -254.501105 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1298.005847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.005847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.468242 (E_RNA) where: Base-Base interactions energy: -911.793 where: short stacking energy: -379.726 Base-Backbone interact. energy: -1.106 local terms energy: -385.569173 where: bonds (distance) C4'-P energy: -71.944 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -56.242 tors. eta vs tors. theta energy: -115.187 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1320.656512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.656512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.229738 (E_RNA) where: Base-Base interactions energy: -930.648 where: short stacking energy: -392.201 Base-Backbone interact. energy: -2.038 local terms energy: -388.543896 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -74.304 flat angles C4'-P-C4' energy: -78.099 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -117.076 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1267.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.230090 (E_RNA) where: Base-Base interactions energy: -898.858 where: short stacking energy: -367.643 Base-Backbone interact. energy: -1.143 local terms energy: -368.229033 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -111.873 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1182.736460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.736460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.181904 (E_RNA) where: Base-Base interactions energy: -840.650 where: short stacking energy: -354.938 Base-Backbone interact. energy: -1.149 local terms energy: -341.383687 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -101.296 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1129.168175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.168175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.040294 (E_RNA) where: Base-Base interactions energy: -780.961 where: short stacking energy: -326.348 Base-Backbone interact. energy: -0.569 local terms energy: -348.510074 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -102.175 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1109.425333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.425333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.682842 (E_RNA) where: Base-Base interactions energy: -784.608 where: short stacking energy: -340.924 Base-Backbone interact. energy: -0.139 local terms energy: -325.935704 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -94.195 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1037.941544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.941544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.798038 (E_RNA) where: Base-Base interactions energy: -717.782 where: short stacking energy: -309.825 Base-Backbone interact. energy: -0.664 local terms energy: -320.351712 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1020.829233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.829233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.547939 (E_RNA) where: Base-Base interactions energy: -710.501 where: short stacking energy: -296.071 Base-Backbone interact. energy: 8.637 local terms energy: -319.683307 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1001.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.371079 (E_RNA) where: Base-Base interactions energy: -720.717 where: short stacking energy: -304.378 Base-Backbone interact. energy: 5.589 local terms energy: -288.242543 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -77.349 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -860.582572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.582572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.735057 (E_RNA) where: Base-Base interactions energy: -603.203 where: short stacking energy: -238.120 Base-Backbone interact. energy: 1.448 local terms energy: -266.979332 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1309.288277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.288277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.918961 (E_RNA) where: Base-Base interactions energy: -941.616 where: short stacking energy: -379.645 Base-Backbone interact. energy: -0.614 local terms energy: -367.688662 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -109.731 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1279.878278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.878278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.572447 (E_RNA) where: Base-Base interactions energy: -907.815 where: short stacking energy: -375.034 Base-Backbone interact. energy: -1.300 local terms energy: -371.458253 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -112.102 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1267.914592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.914592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.755033 (E_RNA) where: Base-Base interactions energy: -905.804 where: short stacking energy: -386.349 Base-Backbone interact. energy: -0.634 local terms energy: -362.317215 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -112.661 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1197.934722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.934722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.505730 (E_RNA) where: Base-Base interactions energy: -832.650 where: short stacking energy: -372.739 Base-Backbone interact. energy: -0.245 local terms energy: -366.610319 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -107.635 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1146.577334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.577334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.365384 (E_RNA) where: Base-Base interactions energy: -780.483 where: short stacking energy: -350.122 Base-Backbone interact. energy: -2.392 local terms energy: -364.490453 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -105.255 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1117.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.296360 (E_RNA) where: Base-Base interactions energy: -790.471 where: short stacking energy: -345.294 Base-Backbone interact. energy: -0.681 local terms energy: -327.143970 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -103.072 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1072.341844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.341844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.972700 (E_RNA) where: Base-Base interactions energy: -743.115 where: short stacking energy: -320.068 Base-Backbone interact. energy: -1.199 local terms energy: -329.658715 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1038.754998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.754998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.313070 (E_RNA) where: Base-Base interactions energy: -752.264 where: short stacking energy: -310.176 Base-Backbone interact. energy: -0.634 local terms energy: -287.415437 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -980.894414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.894414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.678199 (E_RNA) where: Base-Base interactions energy: -674.027 where: short stacking energy: -263.683 Base-Backbone interact. energy: -2.321 local terms energy: -305.330514 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -854.058036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.058036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.602351 (E_RNA) where: Base-Base interactions energy: -601.012 where: short stacking energy: -260.269 Base-Backbone interact. energy: 0.756 local terms energy: -269.347138 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1308.807951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.807951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.234949 (E_RNA) where: Base-Base interactions energy: -908.565 where: short stacking energy: -375.782 Base-Backbone interact. energy: -1.031 local terms energy: -399.639372 where: bonds (distance) C4'-P energy: -66.639 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -83.580 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -114.123 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1287.897938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.897938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.473175 (E_RNA) where: Base-Base interactions energy: -907.334 where: short stacking energy: -379.498 Base-Backbone interact. energy: -0.906 local terms energy: -380.233470 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -77.897 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -107.603 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: 378 Temperature: 1.000000 Total energy: -1287.286252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.286252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.805018 (E_RNA) where: Base-Base interactions energy: -896.667 where: short stacking energy: -379.591 Base-Backbone interact. energy: -1.120 local terms energy: -390.018469 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -119.831 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1179.087100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.087100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.865419 (E_RNA) where: Base-Base interactions energy: -827.598 where: short stacking energy: -353.469 Base-Backbone interact. energy: -1.946 local terms energy: -350.321623 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -100.259 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1150.514687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.514687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.012142 (E_RNA) where: Base-Base interactions energy: -796.736 where: short stacking energy: -340.608 Base-Backbone interact. energy: -0.478 local terms energy: -354.798663 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -107.144 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1098.961818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.961818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.688871 (E_RNA) where: Base-Base interactions energy: -769.963 where: short stacking energy: -326.169 Base-Backbone interact. energy: -2.200 local terms energy: -328.526244 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -100.802 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1031.995943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.995943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.955351 (E_RNA) where: Base-Base interactions energy: -726.899 where: short stacking energy: -291.462 Base-Backbone interact. energy: -1.589 local terms energy: -304.468042 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -995.384158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.384158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.884255 (E_RNA) where: Base-Base interactions energy: -703.608 where: short stacking energy: -288.050 Base-Backbone interact. energy: 2.280 local terms energy: -297.556407 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -87.215 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -952.793543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.793543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.438295 (E_RNA) where: Base-Base interactions energy: -665.165 where: short stacking energy: -271.191 Base-Backbone interact. energy: -0.800 local terms energy: -290.473809 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -70.640 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -854.530997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.530997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.604097 (E_RNA) where: Base-Base interactions energy: -600.119 where: short stacking energy: -257.580 Base-Backbone interact. energy: 1.910 local terms energy: -265.394931 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 9.073 (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: 379 Temperature: 0.900000 Total energy: -1316.872517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.872517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.252498 (E_RNA) where: Base-Base interactions energy: -932.571 where: short stacking energy: -396.135 Base-Backbone interact. energy: -0.944 local terms energy: -383.737499 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -72.384 flat angles C4'-P-C4' energy: -83.877 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -116.202 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1293.419391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.883919 (E_RNA) where: Base-Base interactions energy: -917.344 where: short stacking energy: -384.299 Base-Backbone interact. energy: -0.974 local terms energy: -375.565769 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -110.170 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1276.429295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.429295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.296084 (E_RNA) where: Base-Base interactions energy: -899.638 where: short stacking energy: -370.819 Base-Backbone interact. energy: -1.774 local terms energy: -375.883179 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -114.429 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1209.074801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.074801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.460979 (E_RNA) where: Base-Base interactions energy: -852.562 where: short stacking energy: -363.479 Base-Backbone interact. energy: -1.288 local terms energy: -356.610370 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -102.447 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1134.748391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.748391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.267485 (E_RNA) where: Base-Base interactions energy: -788.278 where: short stacking energy: -344.730 Base-Backbone interact. energy: -1.165 local terms energy: -346.825123 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -98.390 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1113.436148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.436148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.020064 (E_RNA) where: Base-Base interactions energy: -791.611 where: short stacking energy: -333.249 Base-Backbone interact. energy: -1.268 local terms energy: -321.140969 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -104.306 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1055.688862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.688862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.976999 (E_RNA) where: Base-Base interactions energy: -730.611 where: short stacking energy: -301.347 Base-Backbone interact. energy: -0.720 local terms energy: -325.646199 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -95.648 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1019.614197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.614197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.059152 (E_RNA) where: Base-Base interactions energy: -719.713 where: short stacking energy: -296.621 Base-Backbone interact. energy: -0.045 local terms energy: -301.300937 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -956.164119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.164119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.328995 (E_RNA) where: Base-Base interactions energy: -687.876 where: short stacking energy: -280.617 Base-Backbone interact. energy: 2.585 local terms energy: -273.037923 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -67.330 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -881.690556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.690556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.277769 (E_RNA) where: Base-Base interactions energy: -619.135 where: short stacking energy: -259.731 Base-Backbone interact. energy: -2.893 local terms energy: -270.249053 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1312.317906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.317906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.849161 (E_RNA) where: Base-Base interactions energy: -916.243 where: short stacking energy: -386.613 Base-Backbone interact. energy: -0.554 local terms energy: -396.052272 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -85.519 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1288.325163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.325163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.418506 (E_RNA) where: Base-Base interactions energy: -911.815 where: short stacking energy: -375.569 Base-Backbone interact. energy: -1.343 local terms energy: -376.259916 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -113.004 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1257.601324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.601324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.540695 (E_RNA) where: Base-Base interactions energy: -880.538 where: short stacking energy: -366.309 Base-Backbone interact. energy: -1.558 local terms energy: -376.445386 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -70.082 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -110.545 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1189.120217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.120217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.437380 (E_RNA) where: Base-Base interactions energy: -821.265 where: short stacking energy: -361.197 Base-Backbone interact. energy: -2.153 local terms energy: -366.018966 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -100.417 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1151.069658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.069658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.532949 (E_RNA) where: Base-Base interactions energy: -809.765 where: short stacking energy: -357.568 Base-Backbone interact. energy: -0.291 local terms energy: -342.477572 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -103.019 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1121.122795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.122795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.904915 (E_RNA) where: Base-Base interactions energy: -783.675 where: short stacking energy: -346.076 Base-Backbone interact. energy: -1.092 local terms energy: -337.138615 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -71.385 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -102.118 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1052.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.020876 (E_RNA) where: Base-Base interactions energy: -750.438 where: short stacking energy: -302.457 Base-Backbone interact. energy: 5.074 local terms energy: -309.657329 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -81.112 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1019.789494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.789494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.948387 (E_RNA) where: Base-Base interactions energy: -745.483 where: short stacking energy: -296.905 Base-Backbone interact. energy: 4.660 local terms energy: -285.125044 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -82.145 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -982.300974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.686608 (E_RNA) where: Base-Base interactions energy: -691.380 where: short stacking energy: -284.437 Base-Backbone interact. energy: 1.607 local terms energy: -296.914082 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -898.428000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.428000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.927948 (E_RNA) where: Base-Base interactions energy: -625.109 where: short stacking energy: -261.021 Base-Backbone interact. energy: -1.412 local terms energy: -286.406385 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1322.715041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.715041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.485700 (E_RNA) where: Base-Base interactions energy: -924.278 where: short stacking energy: -386.185 Base-Backbone interact. energy: -0.497 local terms energy: -398.711025 where: bonds (distance) C4'-P energy: -68.084 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -86.465 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -116.298 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1300.599904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.599904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.047268 (E_RNA) where: Base-Base interactions energy: -909.215 where: short stacking energy: -369.795 Base-Backbone interact. energy: -2.418 local terms energy: -389.414931 where: bonds (distance) C4'-P energy: -74.535 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -109.086 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1285.522736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.522736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.022075 (E_RNA) where: Base-Base interactions energy: -895.975 where: short stacking energy: -386.056 Base-Backbone interact. energy: -2.069 local terms energy: -388.977962 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -113.240 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1180.998091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.998091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.541394 (E_RNA) where: Base-Base interactions energy: -824.566 where: short stacking energy: -346.904 Base-Backbone interact. energy: 0.719 local terms energy: -357.694480 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -76.155 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -97.265 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1133.641914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.641914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.444584 (E_RNA) where: Base-Base interactions energy: -791.449 where: short stacking energy: -324.309 Base-Backbone interact. energy: -0.690 local terms energy: -342.306281 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -78.365 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -97.027 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1133.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.051365 (E_RNA) where: Base-Base interactions energy: -798.761 where: short stacking energy: -324.660 Base-Backbone interact. energy: 1.963 local terms energy: -338.253072 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -94.349 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1080.849183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.849183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.088179 (E_RNA) where: Base-Base interactions energy: -755.185 where: short stacking energy: -343.812 Base-Backbone interact. energy: -3.413 local terms energy: -324.489514 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -101.045 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1007.169811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.169811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.921214 (E_RNA) where: Base-Base interactions energy: -706.250 where: short stacking energy: -295.324 Base-Backbone interact. energy: -0.560 local terms energy: -302.110640 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -85.645 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1023.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.856313 (E_RNA) where: Base-Base interactions energy: -732.947 where: short stacking energy: -304.113 Base-Backbone interact. energy: 0.706 local terms energy: -292.615621 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -884.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.867243 (E_RNA) where: Base-Base interactions energy: -605.433 where: short stacking energy: -241.490 Base-Backbone interact. energy: 0.283 local terms energy: -288.717376 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1317.125075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.125075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.963336 (E_RNA) where: Base-Base interactions energy: -925.658 where: short stacking energy: -397.307 Base-Backbone interact. energy: -2.302 local terms energy: -390.003843 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -81.314 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -110.427 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1275.716304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.716304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.872814 (E_RNA) where: Base-Base interactions energy: -902.053 where: short stacking energy: -367.333 Base-Backbone interact. energy: -1.547 local terms energy: -373.271919 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -109.287 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1285.454791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.454791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.744081 (E_RNA) where: Base-Base interactions energy: -906.233 where: short stacking energy: -377.663 Base-Backbone interact. energy: 3.017 local terms energy: -382.528235 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -78.118 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -111.983 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1190.312291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.312291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.495445 (E_RNA) where: Base-Base interactions energy: -828.329 where: short stacking energy: -353.399 Base-Backbone interact. energy: -2.323 local terms energy: -360.843963 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -109.214 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1131.957211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.942912 (E_RNA) where: Base-Base interactions energy: -788.824 where: short stacking energy: -329.773 Base-Backbone interact. energy: -2.540 local terms energy: -341.578884 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -74.456 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -95.794 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1120.876023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.876023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.198374 (E_RNA) where: Base-Base interactions energy: -784.191 where: short stacking energy: -320.515 Base-Backbone interact. energy: 1.919 local terms energy: -339.926529 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -101.436 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1053.276288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.276288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.231731 (E_RNA) where: Base-Base interactions energy: -744.494 where: short stacking energy: -322.797 Base-Backbone interact. energy: -1.301 local terms energy: -308.436201 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -98.386 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -980.861457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.861457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.000438 (E_RNA) where: Base-Base interactions energy: -701.075 where: short stacking energy: -289.080 Base-Backbone interact. energy: 1.700 local terms energy: -282.625666 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -988.877830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.877830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.201430 (E_RNA) where: Base-Base interactions energy: -690.074 where: short stacking energy: -279.412 Base-Backbone interact. energy: 0.480 local terms energy: -301.607456 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -67.346 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -889.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.285812 (E_RNA) where: Base-Base interactions energy: -620.587 where: short stacking energy: -260.470 Base-Backbone interact. energy: -1.741 local terms energy: -274.957408 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1310.268362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.268362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.593213 (E_RNA) where: Base-Base interactions energy: -918.273 where: short stacking energy: -375.230 Base-Backbone interact. energy: -1.362 local terms energy: -390.958265 where: bonds (distance) C4'-P energy: -78.661 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -110.269 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1286.307897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.307897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.821261 (E_RNA) where: Base-Base interactions energy: -922.903 where: short stacking energy: -389.465 Base-Backbone interact. energy: -2.078 local terms energy: -361.840362 where: bonds (distance) C4'-P energy: -66.557 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -78.851 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -110.941 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1262.886794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.886794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.529620 (E_RNA) where: Base-Base interactions energy: -893.022 where: short stacking energy: -378.982 Base-Backbone interact. energy: -1.725 local terms energy: -368.782325 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -80.738 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -111.100 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1146.453464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.453464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.209989 (E_RNA) where: Base-Base interactions energy: -782.650 where: short stacking energy: -321.281 Base-Backbone interact. energy: -1.673 local terms energy: -362.886698 where: bonds (distance) C4'-P energy: -68.335 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -55.473 tors. eta vs tors. theta energy: -97.835 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1176.841667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.841667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.860753 (E_RNA) where: Base-Base interactions energy: -837.712 where: short stacking energy: -363.194 Base-Backbone interact. energy: -0.973 local terms energy: -339.175303 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -109.213 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1108.872995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.872995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.980197 (E_RNA) where: Base-Base interactions energy: -786.058 where: short stacking energy: -332.759 Base-Backbone interact. energy: -1.876 local terms energy: -322.046347 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1068.554155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.554155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.677667 (E_RNA) where: Base-Base interactions energy: -734.526 where: short stacking energy: -310.301 Base-Backbone interact. energy: 0.419 local terms energy: -335.570006 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -90.132 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -976.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.015881 (E_RNA) where: Base-Base interactions energy: -681.161 where: short stacking energy: -299.496 Base-Backbone interact. energy: -2.299 local terms energy: -297.556243 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -995.278740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.278740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.210247 (E_RNA) where: Base-Base interactions energy: -700.749 where: short stacking energy: -266.842 Base-Backbone interact. energy: -2.165 local terms energy: -294.296937 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -79.786 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -858.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.587205 (E_RNA) where: Base-Base interactions energy: -611.463 where: short stacking energy: -251.852 Base-Backbone interact. energy: -0.616 local terms energy: -257.508353 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 11.273 (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: 384 Temperature: 0.900000 Total energy: -1330.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.553643 (E_RNA) where: Base-Base interactions energy: -926.418 where: short stacking energy: -384.469 Base-Backbone interact. energy: -1.343 local terms energy: -402.792320 where: bonds (distance) C4'-P energy: -76.064 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -80.688 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -119.281 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1291.221830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.221830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.137074 (E_RNA) where: Base-Base interactions energy: -894.511 where: short stacking energy: -380.030 Base-Backbone interact. energy: -2.286 local terms energy: -395.340309 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -117.832 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1244.147742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.147742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.628848 (E_RNA) where: Base-Base interactions energy: -871.380 where: short stacking energy: -368.042 Base-Backbone interact. energy: -0.884 local terms energy: -372.364344 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -82.483 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -113.522 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: 384 Temperature: 1.050000 Total energy: -1162.698145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.698145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.129270 (E_RNA) where: Base-Base interactions energy: -793.304 where: short stacking energy: -352.188 Base-Backbone interact. energy: -0.482 local terms energy: -369.342778 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -104.183 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1207.935666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.935666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.564503 (E_RNA) where: Base-Base interactions energy: -849.756 where: short stacking energy: -354.073 Base-Backbone interact. energy: -2.357 local terms energy: -356.450969 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -100.461 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1121.823528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.823528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.357789 (E_RNA) where: Base-Base interactions energy: -804.081 where: short stacking energy: -338.595 Base-Backbone interact. energy: 0.089 local terms energy: -318.365513 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -97.726 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1059.036184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.036184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.137736 (E_RNA) where: Base-Base interactions energy: -738.136 where: short stacking energy: -309.759 Base-Backbone interact. energy: -0.131 local terms energy: -321.870381 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -91.416 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1015.462144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.462144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.110807 (E_RNA) where: Base-Base interactions energy: -717.438 where: short stacking energy: -303.638 Base-Backbone interact. energy: -0.041 local terms energy: -300.631597 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -80.769 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: 384 Temperature: 1.300000 Total energy: -1004.586948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.586948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.326249 (E_RNA) where: Base-Base interactions energy: -712.089 where: short stacking energy: -298.973 Base-Backbone interact. energy: -0.827 local terms energy: -293.409457 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -897.023072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.023072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.008113 (E_RNA) where: Base-Base interactions energy: -650.578 where: short stacking energy: -261.908 Base-Backbone interact. energy: -0.998 local terms energy: -257.432114 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1315.149017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.149017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.724952 (E_RNA) where: Base-Base interactions energy: -928.848 where: short stacking energy: -386.504 Base-Backbone interact. energy: -2.156 local terms energy: -384.720650 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -60.425 tors. eta vs tors. theta energy: -116.662 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1296.398930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.398930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.738229 (E_RNA) where: Base-Base interactions energy: -915.193 where: short stacking energy: -373.149 Base-Backbone interact. energy: -1.389 local terms energy: -381.156726 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -81.448 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -108.983 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1271.417841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.417841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.988349 (E_RNA) where: Base-Base interactions energy: -883.627 where: short stacking energy: -369.875 Base-Backbone interact. energy: -1.018 local terms energy: -387.342762 where: bonds (distance) C4'-P energy: -68.020 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -112.492 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1233.894214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.894214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.570345 (E_RNA) where: Base-Base interactions energy: -857.721 where: short stacking energy: -379.278 Base-Backbone interact. energy: -0.630 local terms energy: -376.219106 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -82.924 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -115.701 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1118.352263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.352263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.026198 (E_RNA) where: Base-Base interactions energy: -771.709 where: short stacking energy: -336.014 Base-Backbone interact. energy: -0.902 local terms energy: -346.415194 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -101.140 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1120.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.473724 (E_RNA) where: Base-Base interactions energy: -789.227 where: short stacking energy: -324.627 Base-Backbone interact. energy: -0.831 local terms energy: -331.415485 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -99.011 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1058.785358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.785358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.837279 (E_RNA) where: Base-Base interactions energy: -764.195 where: short stacking energy: -337.050 Base-Backbone interact. energy: -1.314 local terms energy: -294.327884 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -989.432369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.432369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.494105 (E_RNA) where: Base-Base interactions energy: -692.093 where: short stacking energy: -282.332 Base-Backbone interact. energy: 0.196 local terms energy: -299.597081 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -73.423 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -970.191545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.191545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.242791 (E_RNA) where: Base-Base interactions energy: -686.308 where: short stacking energy: -281.179 Base-Backbone interact. energy: -2.144 local terms energy: -284.790945 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -883.377137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.377137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.768115 (E_RNA) where: Base-Base interactions energy: -635.472 where: short stacking energy: -246.490 Base-Backbone interact. energy: -1.069 local terms energy: -257.227732 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1322.953327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.953327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.801081 (E_RNA) where: Base-Base interactions energy: -933.726 where: short stacking energy: -382.849 Base-Backbone interact. energy: -1.339 local terms energy: -388.735895 where: bonds (distance) C4'-P energy: -66.588 bonds (distance) P-C4' energy: -71.160 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -114.348 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1282.571579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.571579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.584111 (E_RNA) where: Base-Base interactions energy: -906.188 where: short stacking energy: -375.633 Base-Backbone interact. energy: -0.794 local terms energy: -376.602375 where: bonds (distance) C4'-P energy: -68.515 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -111.174 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1250.149570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.149570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.079715 (E_RNA) where: Base-Base interactions energy: -891.820 where: short stacking energy: -371.713 Base-Backbone interact. energy: -0.728 local terms energy: -359.531850 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -110.890 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1219.506367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.506367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.086797 (E_RNA) where: Base-Base interactions energy: -870.722 where: short stacking energy: -362.211 Base-Backbone interact. energy: -0.752 local terms energy: -348.612667 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -103.909 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1167.189320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.189320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.388760 (E_RNA) where: Base-Base interactions energy: -811.489 where: short stacking energy: -338.215 Base-Backbone interact. energy: -0.488 local terms energy: -356.411959 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -103.796 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1128.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.095437 (E_RNA) where: Base-Base interactions energy: -774.611 where: short stacking energy: -330.294 Base-Backbone interact. energy: -1.452 local terms energy: -354.032792 where: bonds (distance) C4'-P energy: -71.147 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -70.960 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -98.896 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1078.281451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.281451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.302703 (E_RNA) where: Base-Base interactions energy: -748.240 where: short stacking energy: -329.181 Base-Backbone interact. energy: -1.482 local terms energy: -329.580664 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -89.502 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1005.553337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.553337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.911336 (E_RNA) where: Base-Base interactions energy: -690.485 where: short stacking energy: -294.872 Base-Backbone interact. energy: 0.621 local terms energy: -319.047032 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -87.768 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -982.775224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.775224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.100944 (E_RNA) where: Base-Base interactions energy: -691.237 where: short stacking energy: -298.061 Base-Backbone interact. energy: 0.551 local terms energy: -294.414232 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -878.008124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.008124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.663532 (E_RNA) where: Base-Base interactions energy: -639.754 where: short stacking energy: -257.544 Base-Backbone interact. energy: -1.230 local terms energy: -248.679168 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1308.262759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.262759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.744228 (E_RNA) where: Base-Base interactions energy: -920.258 where: short stacking energy: -389.048 Base-Backbone interact. energy: -2.415 local terms energy: -386.071238 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -77.128 flat angles C4'-P-C4' energy: -82.913 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -109.239 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1275.619267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.619267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.107180 (E_RNA) where: Base-Base interactions energy: -902.186 where: short stacking energy: -381.923 Base-Backbone interact. energy: 1.890 local terms energy: -375.810663 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -77.245 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -115.753 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1277.733418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.733418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.636945 (E_RNA) where: Base-Base interactions energy: -893.120 where: short stacking energy: -381.216 Base-Backbone interact. energy: -1.200 local terms energy: -384.316531 where: bonds (distance) C4'-P energy: -71.546 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -78.160 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -109.869 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1230.363252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.363252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.210406 (E_RNA) where: Base-Base interactions energy: -880.532 where: short stacking energy: -364.084 Base-Backbone interact. energy: -0.586 local terms energy: -350.092543 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -110.173 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1185.027956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.027956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.479884 (E_RNA) where: Base-Base interactions energy: -842.622 where: short stacking energy: -360.014 Base-Backbone interact. energy: 2.282 local terms energy: -345.139115 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -83.539 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -103.558 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1115.915750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.915750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.721066 (E_RNA) where: Base-Base interactions energy: -786.006 where: short stacking energy: -324.172 Base-Backbone interact. energy: -0.947 local terms energy: -330.767762 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -88.536 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1039.432476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.432476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.404503 (E_RNA) where: Base-Base interactions energy: -726.871 where: short stacking energy: -316.511 Base-Backbone interact. energy: -2.958 local terms energy: -310.575287 where: bonds (distance) C4'-P energy: -61.675 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -81.583 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1012.140769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.140769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.053410 (E_RNA) where: Base-Base interactions energy: -717.869 where: short stacking energy: -313.386 Base-Backbone interact. energy: -0.616 local terms energy: -297.568701 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -78.889 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -951.786551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.786551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.897162 (E_RNA) where: Base-Base interactions energy: -691.009 where: short stacking energy: -276.040 Base-Backbone interact. energy: 3.987 local terms energy: -265.874579 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -863.534581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.534581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.993618 (E_RNA) where: Base-Base interactions energy: -606.196 where: short stacking energy: -238.525 Base-Backbone interact. energy: -0.691 local terms energy: -268.106967 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 11.459 (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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1310.152338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.152338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.605962 (E_RNA) where: Base-Base interactions energy: -918.952 where: short stacking energy: -396.423 Base-Backbone interact. energy: -1.353 local terms energy: -390.301019 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -58.620 tors. eta vs tors. theta energy: -116.942 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1280.016089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.016089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.841920 (E_RNA) where: Base-Base interactions energy: -888.128 where: short stacking energy: -364.742 Base-Backbone interact. energy: -0.528 local terms energy: -392.186293 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -71.857 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -117.155 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1269.051319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.051319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.028494 (E_RNA) where: Base-Base interactions energy: -904.026 where: short stacking energy: -379.673 Base-Backbone interact. energy: -0.622 local terms energy: -365.380508 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -71.618 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -112.552 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1196.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.853482 (E_RNA) where: Base-Base interactions energy: -847.148 where: short stacking energy: -352.753 Base-Backbone interact. energy: -0.166 local terms energy: -350.539152 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1176.298478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.298478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.819196 (E_RNA) where: Base-Base interactions energy: -833.190 where: short stacking energy: -359.855 Base-Backbone interact. energy: -0.355 local terms energy: -343.273422 where: bonds (distance) C4'-P energy: -67.196 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -104.578 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1120.731567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.731567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.440630 (E_RNA) where: Base-Base interactions energy: -772.249 where: short stacking energy: -325.586 Base-Backbone interact. energy: 2.424 local terms energy: -352.615740 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -51.948 tors. eta vs tors. theta energy: -99.330 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1087.151700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.151700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.616530 (E_RNA) where: Base-Base interactions energy: -754.237 where: short stacking energy: -322.377 Base-Backbone interact. energy: 4.060 local terms energy: -337.439486 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -98.259 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -999.257791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.257791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.522626 (E_RNA) where: Base-Base interactions energy: -701.641 where: short stacking energy: -294.977 Base-Backbone interact. energy: 1.699 local terms energy: -302.579883 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -81.497 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -935.755895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.755895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.985642 (E_RNA) where: Base-Base interactions energy: -652.929 where: short stacking energy: -266.580 Base-Backbone interact. energy: -5.576 local terms energy: -281.480739 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -67.106 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -55.498 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -876.773499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.773499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.150651 (E_RNA) where: Base-Base interactions energy: -604.478 where: short stacking energy: -264.228 Base-Backbone interact. energy: -0.739 local terms energy: -287.933686 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 16.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1313.111269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.111269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.679752 (E_RNA) where: Base-Base interactions energy: -915.199 where: short stacking energy: -378.390 Base-Backbone interact. energy: -1.683 local terms energy: -396.797592 where: bonds (distance) C4'-P energy: -76.809 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -80.178 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -108.721 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1287.996486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.996486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.442208 (E_RNA) where: Base-Base interactions energy: -899.014 where: short stacking energy: -369.663 Base-Backbone interact. energy: -1.170 local terms energy: -388.258155 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -75.494 flat angles C4'-P-C4' energy: -78.280 flat angles P-C4'-P energy: -58.620 tors. eta vs tors. theta energy: -109.777 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1263.563046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.563046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.146514 (E_RNA) where: Base-Base interactions energy: -898.254 where: short stacking energy: -369.148 Base-Backbone interact. energy: 0.551 local terms energy: -366.443637 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -80.934 flat angles P-C4'-P energy: -54.466 tors. eta vs tors. theta energy: -109.116 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1215.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.534491 (E_RNA) where: Base-Base interactions energy: -841.222 where: short stacking energy: -339.708 Base-Backbone interact. energy: -0.701 local terms energy: -375.611609 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -84.384 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -103.077 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1157.144872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.144872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.900383 (E_RNA) where: Base-Base interactions energy: -807.714 where: short stacking energy: -325.852 Base-Backbone interact. energy: 0.176 local terms energy: -350.362191 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -106.964 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1117.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.217343 (E_RNA) where: Base-Base interactions energy: -786.049 where: short stacking energy: -332.727 Base-Backbone interact. energy: 2.574 local terms energy: -334.741940 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -68.982 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -97.090 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1082.040931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.040931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.646393 (E_RNA) where: Base-Base interactions energy: -745.279 where: short stacking energy: -314.910 Base-Backbone interact. energy: -0.638 local terms energy: -336.729660 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -97.406 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -966.770849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.770849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.901829 (E_RNA) where: Base-Base interactions energy: -685.741 where: short stacking energy: -281.568 Base-Backbone interact. energy: 0.283 local terms energy: -283.444439 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -70.147 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -972.076897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.076897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.151199 (E_RNA) where: Base-Base interactions energy: -687.040 where: short stacking energy: -286.091 Base-Backbone interact. energy: 5.143 local terms energy: -293.254211 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -68.608 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -891.050746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.050746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.265531 (E_RNA) where: Base-Base interactions energy: -612.219 where: short stacking energy: -245.417 Base-Backbone interact. energy: -1.737 local terms energy: -283.309993 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1322.141468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.141468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.425165 (E_RNA) where: Base-Base interactions energy: -948.215 where: short stacking energy: -381.496 Base-Backbone interact. energy: -1.803 local terms energy: -373.407150 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -69.529 flat angles C4'-P-C4' energy: -80.343 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -110.834 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1276.577473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.577473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.221359 (E_RNA) where: Base-Base interactions energy: -896.038 where: short stacking energy: -376.549 Base-Backbone interact. energy: -1.704 local terms energy: -380.479431 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -114.718 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1262.736530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.736530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.265998 (E_RNA) where: Base-Base interactions energy: -889.486 where: short stacking energy: -363.325 Base-Backbone interact. energy: 0.763 local terms energy: -374.543324 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -75.364 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -107.524 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1239.678245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.678245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.393841 (E_RNA) where: Base-Base interactions energy: -869.386 where: short stacking energy: -363.860 Base-Backbone interact. energy: 1.517 local terms energy: -373.524417 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -76.351 flat angles P-C4'-P energy: -59.538 tors. eta vs tors. theta energy: -104.834 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1159.525757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.525757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.658210 (E_RNA) where: Base-Base interactions energy: -810.185 where: short stacking energy: -354.708 Base-Backbone interact. energy: -2.143 local terms energy: -348.330457 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -104.678 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1109.772912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.772912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.492282 (E_RNA) where: Base-Base interactions energy: -771.468 where: short stacking energy: -334.780 Base-Backbone interact. energy: -0.872 local terms energy: -338.151392 where: bonds (distance) C4'-P energy: -69.113 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1088.868300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.868300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.949714 (E_RNA) where: Base-Base interactions energy: -737.566 where: short stacking energy: -329.862 Base-Backbone interact. energy: -0.946 local terms energy: -351.438481 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -72.891 flat angles C4'-P-C4' energy: -80.403 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -102.260 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -960.999466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.999466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.100209 (E_RNA) where: Base-Base interactions energy: -671.488 where: short stacking energy: -290.606 Base-Backbone interact. energy: 0.243 local terms energy: -293.855094 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -949.209189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.209189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.362220 (E_RNA) where: Base-Base interactions energy: -653.499 where: short stacking energy: -266.860 Base-Backbone interact. energy: 2.741 local terms energy: -299.604056 where: bonds (distance) C4'-P energy: -62.484 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -878.238001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.238001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.880900 (E_RNA) where: Base-Base interactions energy: -620.441 where: short stacking energy: -253.097 Base-Backbone interact. energy: -0.295 local terms energy: -261.144319 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1326.204257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.204257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.754307 (E_RNA) where: Base-Base interactions energy: -938.492 where: short stacking energy: -389.293 Base-Backbone interact. energy: -1.368 local terms energy: -386.894593 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -111.458 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1274.854987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.854987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.218673 (E_RNA) where: Base-Base interactions energy: -905.608 where: short stacking energy: -379.341 Base-Backbone interact. energy: 1.087 local terms energy: -370.697650 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -80.787 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -112.061 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1259.667192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.667192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.235763 (E_RNA) where: Base-Base interactions energy: -879.652 where: short stacking energy: -365.478 Base-Backbone interact. energy: -1.084 local terms energy: -379.499946 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -113.744 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1199.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.700722 (E_RNA) where: Base-Base interactions energy: -843.453 where: short stacking energy: -361.195 Base-Backbone interact. energy: 2.762 local terms energy: -360.010251 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1177.219367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.235816 (E_RNA) where: Base-Base interactions energy: -814.651 where: short stacking energy: -358.389 Base-Backbone interact. energy: -0.905 local terms energy: -362.679314 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -103.257 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1117.731858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.731858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.891147 (E_RNA) where: Base-Base interactions energy: -786.972 where: short stacking energy: -344.177 Base-Backbone interact. energy: -1.127 local terms energy: -330.792092 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1091.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.209917 (E_RNA) where: Base-Base interactions energy: -762.974 where: short stacking energy: -324.604 Base-Backbone interact. energy: -1.888 local terms energy: -328.348523 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -110.552 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -965.868582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.868582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.985288 (E_RNA) where: Base-Base interactions energy: -674.760 where: short stacking energy: -275.075 Base-Backbone interact. energy: -1.201 local terms energy: -296.024883 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 6.117 (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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -983.231001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.231001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.204668 (E_RNA) where: Base-Base interactions energy: -686.420 where: short stacking energy: -277.504 Base-Backbone interact. energy: 3.675 local terms energy: -303.459843 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -65.773 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -866.556956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.556956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.522284 (E_RNA) where: Base-Base interactions energy: -606.963 where: short stacking energy: -241.984 Base-Backbone interact. energy: -0.381 local terms energy: -266.178401 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 6.965 (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: 392 Temperature: 0.900000 Total energy: -1309.295575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.295575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.236048 (E_RNA) where: Base-Base interactions energy: -916.641 where: short stacking energy: -392.303 Base-Backbone interact. energy: 0.053 local terms energy: -393.647824 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -111.204 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1291.610217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.610217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.403026 (E_RNA) where: Base-Base interactions energy: -904.423 where: short stacking energy: -364.811 Base-Backbone interact. energy: -1.736 local terms energy: -386.244298 where: bonds (distance) C4'-P energy: -73.244 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -112.758 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1261.416357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.416357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.046021 (E_RNA) where: Base-Base interactions energy: -901.317 where: short stacking energy: -375.757 Base-Backbone interact. energy: -0.255 local terms energy: -360.474742 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -111.137 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1216.749628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.749628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.551501 (E_RNA) where: Base-Base interactions energy: -854.345 where: short stacking energy: -349.925 Base-Backbone interact. energy: -0.640 local terms energy: -362.566879 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -104.495 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1165.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.790578 (E_RNA) where: Base-Base interactions energy: -823.667 where: short stacking energy: -335.653 Base-Backbone interact. energy: 0.029 local terms energy: -342.152772 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -92.271 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1108.801222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.801222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.374086 (E_RNA) where: Base-Base interactions energy: -793.269 where: short stacking energy: -340.059 Base-Backbone interact. energy: 1.181 local terms energy: -318.285998 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -90.866 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1073.716273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.716273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.407733 (E_RNA) where: Base-Base interactions energy: -756.315 where: short stacking energy: -310.698 Base-Backbone interact. energy: -1.843 local terms energy: -317.249734 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -96.879 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -951.708639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.708639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.457875 (E_RNA) where: Base-Base interactions energy: -689.585 where: short stacking energy: -294.751 Base-Backbone interact. energy: -0.773 local terms energy: -267.099586 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -957.364144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.364144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.280665 (E_RNA) where: Base-Base interactions energy: -669.761 where: short stacking energy: -260.958 Base-Backbone interact. energy: -0.530 local terms energy: -291.990404 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -915.500631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.453906 (E_RNA) where: Base-Base interactions energy: -641.846 where: short stacking energy: -264.328 Base-Backbone interact. energy: 0.573 local terms energy: -284.180564 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -75.707 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1291.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.529209 (E_RNA) where: Base-Base interactions energy: -928.949 where: short stacking energy: -374.352 Base-Backbone interact. energy: -1.328 local terms energy: -362.252632 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -75.823 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -109.706 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1295.539714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.539714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.870949 (E_RNA) where: Base-Base interactions energy: -912.950 where: short stacking energy: -380.185 Base-Backbone interact. energy: -2.624 local terms energy: -381.296451 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -81.928 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -108.268 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1269.567760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.567760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.947802 (E_RNA) where: Base-Base interactions energy: -899.953 where: short stacking energy: -370.845 Base-Backbone interact. energy: -1.441 local terms energy: -368.553572 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -75.562 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -105.238 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1202.829722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.829722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.900446 (E_RNA) where: Base-Base interactions energy: -867.209 where: short stacking energy: -370.994 Base-Backbone interact. energy: 0.952 local terms energy: -337.642827 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -114.507 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1161.657670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.657670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.547090 (E_RNA) where: Base-Base interactions energy: -818.264 where: short stacking energy: -345.595 Base-Backbone interact. energy: -1.110 local terms energy: -343.173032 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -104.096 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1092.752734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.752734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.149551 (E_RNA) where: Base-Base interactions energy: -774.330 where: short stacking energy: -334.130 Base-Backbone interact. energy: -1.166 local terms energy: -318.653701 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -91.094 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1082.040509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.040509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.693878 (E_RNA) where: Base-Base interactions energy: -755.864 where: short stacking energy: -304.705 Base-Backbone interact. energy: 1.052 local terms energy: -327.881850 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -90.337 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -980.630818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.630818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.766973 (E_RNA) where: Base-Base interactions energy: -700.699 where: short stacking energy: -304.065 Base-Backbone interact. energy: 1.905 local terms energy: -287.972870 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -79.740 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -967.147332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.147332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.702647 (E_RNA) where: Base-Base interactions energy: -680.381 where: short stacking energy: -285.481 Base-Backbone interact. energy: 3.110 local terms energy: -292.432107 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -76.422 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -871.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.636909 (E_RNA) where: Base-Base interactions energy: -613.520 where: short stacking energy: -253.850 Base-Backbone interact. energy: -1.465 local terms energy: -259.651120 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1303.773614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.773614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.162631 (E_RNA) where: Base-Base interactions energy: -912.763 where: short stacking energy: -367.300 Base-Backbone interact. energy: 1.220 local terms energy: -392.619239 where: bonds (distance) C4'-P energy: -73.480 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -68.088 tors. eta vs tors. theta energy: -107.283 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1293.666619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.666619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.072002 (E_RNA) where: Base-Base interactions energy: -925.232 where: short stacking energy: -388.222 Base-Backbone interact. energy: 0.921 local terms energy: -369.761263 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -110.076 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1284.550326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.550326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.173902 (E_RNA) where: Base-Base interactions energy: -912.478 where: short stacking energy: -382.053 Base-Backbone interact. energy: -1.576 local terms energy: -371.120256 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -113.571 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1192.817401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.817401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.777190 (E_RNA) where: Base-Base interactions energy: -842.335 where: short stacking energy: -347.541 Base-Backbone interact. energy: -0.805 local terms energy: -350.637340 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -105.895 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1179.637946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.637946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.604859 (E_RNA) where: Base-Base interactions energy: -827.583 where: short stacking energy: -363.836 Base-Backbone interact. energy: -0.688 local terms energy: -352.333159 where: bonds (distance) C4'-P energy: -71.122 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -108.714 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1110.975380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.975380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.543680 (E_RNA) where: Base-Base interactions energy: -776.642 where: short stacking energy: -330.176 Base-Backbone interact. energy: -1.833 local terms energy: -333.068529 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -95.257 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1105.044258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.044258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.448077 (E_RNA) where: Base-Base interactions energy: -763.772 where: short stacking energy: -321.584 Base-Backbone interact. energy: -1.581 local terms energy: -340.095105 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -101.220 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -970.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.798869 (E_RNA) where: Base-Base interactions energy: -667.238 where: short stacking energy: -284.612 Base-Backbone interact. energy: -0.857 local terms energy: -308.704166 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -985.402332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.402332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.123579 (E_RNA) where: Base-Base interactions energy: -707.957 where: short stacking energy: -297.741 Base-Backbone interact. energy: -1.963 local terms energy: -277.203584 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -75.863 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -855.391337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.391337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.391695 (E_RNA) where: Base-Base interactions energy: -608.962 where: short stacking energy: -250.254 Base-Backbone interact. energy: -0.436 local terms energy: -255.993377 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1295.008016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.008016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.475430 (E_RNA) where: Base-Base interactions energy: -919.722 where: short stacking energy: -385.450 Base-Backbone interact. energy: 0.460 local terms energy: -376.213798 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -78.441 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -108.325 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1300.801630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.801630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.544416 (E_RNA) where: Base-Base interactions energy: -906.136 where: short stacking energy: -370.534 Base-Backbone interact. energy: -1.172 local terms energy: -394.236225 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -114.484 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1276.484526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.484526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.110606 (E_RNA) where: Base-Base interactions energy: -904.470 where: short stacking energy: -367.691 Base-Backbone interact. energy: 0.175 local terms energy: -372.816488 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -112.463 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1195.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.209850 (E_RNA) where: Base-Base interactions energy: -842.252 where: short stacking energy: -345.901 Base-Backbone interact. energy: -1.163 local terms energy: -352.794444 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1177.087014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.087014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.002827 (E_RNA) where: Base-Base interactions energy: -815.375 where: short stacking energy: -359.668 Base-Backbone interact. energy: -0.810 local terms energy: -361.817772 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -54.658 tors. eta vs tors. theta energy: -104.100 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1120.618641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.618641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.986418 (E_RNA) where: Base-Base interactions energy: -781.939 where: short stacking energy: -331.756 Base-Backbone interact. energy: -0.517 local terms energy: -339.530134 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -69.660 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -99.668 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1138.221091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.221091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.040924 (E_RNA) where: Base-Base interactions energy: -794.715 where: short stacking energy: -331.872 Base-Backbone interact. energy: -2.053 local terms energy: -342.272605 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1002.875582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.875582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.533864 (E_RNA) where: Base-Base interactions energy: -699.338 where: short stacking energy: -300.443 Base-Backbone interact. energy: -0.552 local terms energy: -304.644244 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -970.729453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.729453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.082784 (E_RNA) where: Base-Base interactions energy: -679.864 where: short stacking energy: -291.720 Base-Backbone interact. energy: -2.045 local terms energy: -292.174117 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 3.353 (S_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: 395 Temperature: 1.350000 Total energy: -875.432759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.432759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.166793 (E_RNA) where: Base-Base interactions energy: -621.005 where: short stacking energy: -236.237 Base-Backbone interact. energy: -1.537 local terms energy: -259.624583 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1307.077344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.077344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.947958 (E_RNA) where: Base-Base interactions energy: -924.002 where: short stacking energy: -390.233 Base-Backbone interact. energy: -1.552 local terms energy: -382.393840 where: bonds (distance) C4'-P energy: -67.613 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -115.465 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1287.012601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.012601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.637759 (E_RNA) where: Base-Base interactions energy: -914.225 where: short stacking energy: -384.942 Base-Backbone interact. energy: -1.180 local terms energy: -372.232343 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -60.932 tors. eta vs tors. theta energy: -110.747 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1261.826316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.826316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.274796 (E_RNA) where: Base-Base interactions energy: -898.143 where: short stacking energy: -373.433 Base-Backbone interact. energy: 1.167 local terms energy: -365.299396 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -114.502 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1172.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.585223 (E_RNA) where: Base-Base interactions energy: -817.378 where: short stacking energy: -335.112 Base-Backbone interact. energy: -1.705 local terms energy: -354.502758 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -104.164 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1178.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.781400 (E_RNA) where: Base-Base interactions energy: -832.320 where: short stacking energy: -352.282 Base-Backbone interact. energy: -1.719 local terms energy: -345.742144 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -104.904 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1102.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.721118 (E_RNA) where: Base-Base interactions energy: -764.719 where: short stacking energy: -321.476 Base-Backbone interact. energy: -1.638 local terms energy: -336.364160 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1138.382653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.382653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.012439 (E_RNA) where: Base-Base interactions energy: -794.561 where: short stacking energy: -339.335 Base-Backbone interact. energy: -0.174 local terms energy: -344.277372 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -95.667 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -991.476716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.476716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.926379 (E_RNA) where: Base-Base interactions energy: -713.024 where: short stacking energy: -289.111 Base-Backbone interact. energy: -2.342 local terms energy: -278.560289 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -908.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.109338 (E_RNA) where: Base-Base interactions energy: -642.459 where: short stacking energy: -264.838 Base-Backbone interact. energy: -0.615 local terms energy: -271.035527 where: bonds (distance) C4'-P energy: -68.836 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -875.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.859925 (E_RNA) where: Base-Base interactions energy: -608.008 where: short stacking energy: -242.988 Base-Backbone interact. energy: -0.761 local terms energy: -276.091070 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1317.632712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.632712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.176733 (E_RNA) where: Base-Base interactions energy: -931.538 where: short stacking energy: -400.423 Base-Backbone interact. energy: -0.353 local terms energy: -386.285053 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -55.987 tors. eta vs tors. theta energy: -115.432 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1303.579175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.579175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.551981 (E_RNA) where: Base-Base interactions energy: -925.874 where: short stacking energy: -375.058 Base-Backbone interact. energy: -2.441 local terms energy: -376.236816 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -114.330 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1259.827851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.827851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.668232 (E_RNA) where: Base-Base interactions energy: -870.422 where: short stacking energy: -364.934 Base-Backbone interact. energy: -3.808 local terms energy: -386.438320 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -111.922 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1243.339533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.339533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.645496 (E_RNA) where: Base-Base interactions energy: -877.227 where: short stacking energy: -358.825 Base-Backbone interact. energy: -0.682 local terms energy: -367.736137 where: bonds (distance) C4'-P energy: -73.533 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -106.263 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1138.698911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.698911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.345308 (E_RNA) where: Base-Base interactions energy: -789.118 where: short stacking energy: -336.564 Base-Backbone interact. energy: -0.764 local terms energy: -349.463107 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -70.643 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -101.109 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1136.593100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.593100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.119998 (E_RNA) where: Base-Base interactions energy: -789.181 where: short stacking energy: -332.829 Base-Backbone interact. energy: -1.170 local terms energy: -346.769238 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -67.246 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -60.821 tors. eta vs tors. theta energy: -101.714 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1088.069925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.692459 (E_RNA) where: Base-Base interactions energy: -757.326 where: short stacking energy: -310.516 Base-Backbone interact. energy: -0.683 local terms energy: -330.683276 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -100.998 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1004.985516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.985516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.310987 (E_RNA) where: Base-Base interactions energy: -683.693 where: short stacking energy: -287.823 Base-Backbone interact. energy: -2.382 local terms energy: -321.235559 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -81.122 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -75.655 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -931.594376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.594376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.171266 (E_RNA) where: Base-Base interactions energy: -646.583 where: short stacking energy: -267.504 Base-Backbone interact. energy: -0.146 local terms energy: -286.442217 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -921.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.313107 (E_RNA) where: Base-Base interactions energy: -624.905 where: short stacking energy: -253.662 Base-Backbone interact. energy: -0.536 local terms energy: -301.871472 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -79.237 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1299.174536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.174536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.644749 (E_RNA) where: Base-Base interactions energy: -910.996 where: short stacking energy: -380.952 Base-Backbone interact. energy: 0.782 local terms energy: -389.430201 where: bonds (distance) C4'-P energy: -74.331 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -110.805 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1304.221266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.221266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.242221 (E_RNA) where: Base-Base interactions energy: -911.265 where: short stacking energy: -377.985 Base-Backbone interact. energy: 0.640 local terms energy: -394.617239 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -114.220 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1272.882315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.882315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.408319 (E_RNA) where: Base-Base interactions energy: -905.134 where: short stacking energy: -363.456 Base-Backbone interact. energy: -1.977 local terms energy: -366.296892 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -110.524 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1241.883654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.883654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.700885 (E_RNA) where: Base-Base interactions energy: -889.444 where: short stacking energy: -375.718 Base-Backbone interact. energy: -0.743 local terms energy: -352.514103 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -109.726 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1115.465645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.465645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.140766 (E_RNA) where: Base-Base interactions energy: -775.384 where: short stacking energy: -339.890 Base-Backbone interact. energy: 1.629 local terms energy: -343.385528 where: bonds (distance) C4'-P energy: -64.937 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -97.780 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1116.249682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.249682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.154727 (E_RNA) where: Base-Base interactions energy: -796.827 where: short stacking energy: -325.454 Base-Backbone interact. energy: 1.229 local terms energy: -321.556706 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -94.225 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1008.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.541897 (E_RNA) where: Base-Base interactions energy: -713.047 where: short stacking energy: -284.820 Base-Backbone interact. energy: 3.420 local terms energy: -301.914662 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -67.731 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1063.852044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.852044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.603020 (E_RNA) where: Base-Base interactions energy: -753.595 where: short stacking energy: -307.584 Base-Backbone interact. energy: 0.320 local terms energy: -311.328395 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -94.273 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -920.027000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.027000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.639309 (E_RNA) where: Base-Base interactions energy: -643.504 where: short stacking energy: -269.950 Base-Backbone interact. energy: -2.345 local terms energy: -279.789926 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -909.811119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.811119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.449120 (E_RNA) where: Base-Base interactions energy: -641.328 where: short stacking energy: -256.092 Base-Backbone interact. energy: -3.893 local terms energy: -268.228298 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -68.968 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1324.703341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.703341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.130342 (E_RNA) where: Base-Base interactions energy: -925.357 where: short stacking energy: -386.668 Base-Backbone interact. energy: -1.700 local terms energy: -398.073460 where: bonds (distance) C4'-P energy: -75.192 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -82.683 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1302.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.767043 (E_RNA) where: Base-Base interactions energy: -913.406 where: short stacking energy: -377.170 Base-Backbone interact. energy: -1.066 local terms energy: -388.295070 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -83.694 flat angles P-C4'-P energy: -65.692 tors. eta vs tors. theta energy: -112.045 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1269.094767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.094767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.392279 (E_RNA) where: Base-Base interactions energy: -896.455 where: short stacking energy: -366.539 Base-Backbone interact. energy: -0.001 local terms energy: -372.936386 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -71.582 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1228.250969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.415182 (E_RNA) where: Base-Base interactions energy: -879.050 where: short stacking energy: -355.092 Base-Backbone interact. energy: -1.474 local terms energy: -348.891321 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -108.674 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1117.190693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.190693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.503299 (E_RNA) where: Base-Base interactions energy: -776.493 where: short stacking energy: -318.544 Base-Backbone interact. energy: -1.677 local terms energy: -341.333267 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -99.572 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1153.487575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.487575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.403545 (E_RNA) where: Base-Base interactions energy: -798.630 where: short stacking energy: -346.575 Base-Backbone interact. energy: -1.166 local terms energy: -354.607669 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -95.326 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -985.844041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.844041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.412453 (E_RNA) where: Base-Base interactions energy: -711.777 where: short stacking energy: -291.182 Base-Backbone interact. energy: 3.244 local terms energy: -278.878964 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1091.576480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.576480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.699133 (E_RNA) where: Base-Base interactions energy: -774.374 where: short stacking energy: -322.907 Base-Backbone interact. energy: 0.933 local terms energy: -319.258538 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -71.661 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -100.770 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -931.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.099612 (E_RNA) where: Base-Base interactions energy: -657.648 where: short stacking energy: -257.624 Base-Backbone interact. energy: -0.791 local terms energy: -277.660865 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -65.196 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -881.455269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.455269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.719782 (E_RNA) where: Base-Base interactions energy: -612.960 where: short stacking energy: -255.206 Base-Backbone interact. energy: -2.883 local terms energy: -276.877062 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1309.312641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.312641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.734393 (E_RNA) where: Base-Base interactions energy: -922.860 where: short stacking energy: -393.815 Base-Backbone interact. energy: -1.003 local terms energy: -385.871932 where: bonds (distance) C4'-P energy: -72.078 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -56.711 tors. eta vs tors. theta energy: -109.173 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1276.616159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.616159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.486210 (E_RNA) where: Base-Base interactions energy: -889.182 where: short stacking energy: -347.179 Base-Backbone interact. energy: -2.635 local terms energy: -385.669495 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -59.357 tors. eta vs tors. theta energy: -111.642 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1254.568239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.568239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.699249 (E_RNA) where: Base-Base interactions energy: -875.608 where: short stacking energy: -354.752 Base-Backbone interact. energy: -0.946 local terms energy: -379.145324 where: bonds (distance) C4'-P energy: -69.262 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -77.584 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -115.991 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1244.451653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.451653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.609564 (E_RNA) where: Base-Base interactions energy: -897.239 where: short stacking energy: -364.030 Base-Backbone interact. energy: -1.414 local terms energy: -346.956231 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -104.371 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1133.486673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.486673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.634559 (E_RNA) where: Base-Base interactions energy: -788.265 where: short stacking energy: -331.596 Base-Backbone interact. energy: -0.245 local terms energy: -349.124090 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -103.055 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1115.178701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.178701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.894720 (E_RNA) where: Base-Base interactions energy: -766.508 where: short stacking energy: -330.893 Base-Backbone interact. energy: -0.578 local terms energy: -348.808464 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -101.886 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1117.915341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.915341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.272579 (E_RNA) where: Base-Base interactions energy: -781.971 where: short stacking energy: -335.275 Base-Backbone interact. energy: -0.404 local terms energy: -336.897289 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -101.605 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -965.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.115727 (E_RNA) where: Base-Base interactions energy: -673.950 where: short stacking energy: -285.961 Base-Backbone interact. energy: -0.776 local terms energy: -292.389612 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -51.550 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -934.436450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.436450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.234384 (E_RNA) where: Base-Base interactions energy: -653.750 where: short stacking energy: -289.974 Base-Backbone interact. energy: -1.250 local terms energy: -287.233907 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -73.404 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -886.428170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.428170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.035357 (E_RNA) where: Base-Base interactions energy: -619.989 where: short stacking energy: -257.743 Base-Backbone interact. energy: 1.367 local terms energy: -278.413985 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1311.588801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.588801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.620943 (E_RNA) where: Base-Base interactions energy: -913.994 where: short stacking energy: -389.779 Base-Backbone interact. energy: -1.264 local terms energy: -397.363303 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -83.277 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -116.206 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1274.898348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.898348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.342724 (E_RNA) where: Base-Base interactions energy: -898.977 where: short stacking energy: -387.850 Base-Backbone interact. energy: -0.539 local terms energy: -375.826626 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -112.022 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1247.332290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.332290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.544237 (E_RNA) where: Base-Base interactions energy: -905.605 where: short stacking energy: -373.207 Base-Backbone interact. energy: -0.768 local terms energy: -341.171010 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -79.231 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -110.076 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1243.151645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.151645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.624137 (E_RNA) where: Base-Base interactions energy: -905.485 where: short stacking energy: -366.928 Base-Backbone interact. energy: 1.147 local terms energy: -339.286296 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -77.369 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -101.059 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1163.639908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.639908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.115966 (E_RNA) where: Base-Base interactions energy: -816.028 where: short stacking energy: -350.547 Base-Backbone interact. energy: 0.152 local terms energy: -350.239914 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -103.357 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1114.613013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.613013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.164836 (E_RNA) where: Base-Base interactions energy: -767.517 where: short stacking energy: -340.870 Base-Backbone interact. energy: 0.250 local terms energy: -348.898785 where: bonds (distance) C4'-P energy: -69.095 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -103.856 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1086.718515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.718515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.428581 (E_RNA) where: Base-Base interactions energy: -770.515 where: short stacking energy: -327.161 Base-Backbone interact. energy: 5.501 local terms energy: -322.414720 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -91.058 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -992.704047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.704047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.356116 (E_RNA) where: Base-Base interactions energy: -697.270 where: short stacking energy: -276.134 Base-Backbone interact. energy: -1.519 local terms energy: -295.567719 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -903.428212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.428212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.983118 (E_RNA) where: Base-Base interactions energy: -639.170 where: short stacking energy: -258.503 Base-Backbone interact. energy: -0.648 local terms energy: -275.164750 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -902.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.946190 (E_RNA) where: Base-Base interactions energy: -631.115 where: short stacking energy: -252.605 Base-Backbone interact. energy: -0.601 local terms energy: -278.230926 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: 7.607 (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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1288.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.155011 (E_RNA) where: Base-Base interactions energy: -916.092 where: short stacking energy: -394.651 Base-Backbone interact. energy: -0.844 local terms energy: -372.218959 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -79.353 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -113.309 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1295.054761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.054761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.183056 (E_RNA) where: Base-Base interactions energy: -915.081 where: short stacking energy: -377.658 Base-Backbone interact. energy: -0.322 local terms energy: -380.780343 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -117.387 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1268.223205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.223205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.837171 (E_RNA) where: Base-Base interactions energy: -906.407 where: short stacking energy: -379.487 Base-Backbone interact. energy: -1.418 local terms energy: -361.012420 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -78.214 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -106.321 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1226.122804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.122804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.018722 (E_RNA) where: Base-Base interactions energy: -859.962 where: short stacking energy: -347.318 Base-Backbone interact. energy: -0.152 local terms energy: -366.905178 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -104.476 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1152.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.561600 (E_RNA) where: Base-Base interactions energy: -788.784 where: short stacking energy: -338.090 Base-Backbone interact. energy: -2.533 local terms energy: -362.244002 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -105.552 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1165.209843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.209843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.458127 (E_RNA) where: Base-Base interactions energy: -807.632 where: short stacking energy: -348.924 Base-Backbone interact. energy: 0.737 local terms energy: -358.563442 where: bonds (distance) C4'-P energy: -72.420 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -99.375 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1112.800229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.800229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.434217 (E_RNA) where: Base-Base interactions energy: -783.699 where: short stacking energy: -347.081 Base-Backbone interact. energy: -2.611 local terms energy: -327.123990 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -100.511 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1020.692527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.692527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.708423 (E_RNA) where: Base-Base interactions energy: -701.646 where: short stacking energy: -289.116 Base-Backbone interact. energy: 0.162 local terms energy: -321.224335 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -896.813356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.813356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.120554 (E_RNA) where: Base-Base interactions energy: -606.126 where: short stacking energy: -253.675 Base-Backbone interact. energy: 1.202 local terms energy: -297.196236 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: 5.307 (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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -879.776269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.776269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.398091 (E_RNA) where: Base-Base interactions energy: -640.569 where: short stacking energy: -249.519 Base-Backbone interact. energy: 2.155 local terms energy: -248.984167 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 7.622 (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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1304.709591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.709591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.512842 (E_RNA) where: Base-Base interactions energy: -906.067 where: short stacking energy: -383.074 Base-Backbone interact. energy: -2.153 local terms energy: -397.293669 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -115.007 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1297.969862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.969862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.948961 (E_RNA) where: Base-Base interactions energy: -914.498 where: short stacking energy: -378.425 Base-Backbone interact. energy: 1.458 local terms energy: -385.908444 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -79.810 flat angles P-C4'-P energy: -56.652 tors. eta vs tors. theta energy: -112.907 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1265.302405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.513510 (E_RNA) where: Base-Base interactions energy: -891.417 where: short stacking energy: -361.514 Base-Backbone interact. energy: -0.619 local terms energy: -373.477842 where: bonds (distance) C4'-P energy: -70.278 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -86.516 flat angles P-C4'-P energy: -53.707 tors. eta vs tors. theta energy: -101.024 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1255.518603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.965636 (E_RNA) where: Base-Base interactions energy: -875.561 where: short stacking energy: -370.200 Base-Backbone interact. energy: 4.006 local terms energy: -384.410129 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -115.139 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1145.155265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.155265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.896469 (E_RNA) where: Base-Base interactions energy: -778.583 where: short stacking energy: -349.089 Base-Backbone interact. energy: -0.615 local terms energy: -366.697822 where: bonds (distance) C4'-P energy: -72.526 bonds (distance) P-C4' energy: -70.189 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -102.417 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1117.520618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.520618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.455407 (E_RNA) where: Base-Base interactions energy: -782.662 where: short stacking energy: -339.587 Base-Backbone interact. energy: -2.133 local terms energy: -334.660638 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -97.141 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1080.959338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.959338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.432408 (E_RNA) where: Base-Base interactions energy: -769.525 where: short stacking energy: -329.527 Base-Backbone interact. energy: 1.218 local terms energy: -314.125735 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -99.777 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -992.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.125475 (E_RNA) where: Base-Base interactions energy: -722.318 where: short stacking energy: -296.645 Base-Backbone interact. energy: 4.367 local terms energy: -278.174345 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -78.273 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -904.021125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.021125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.799776 (E_RNA) where: Base-Base interactions energy: -634.063 where: short stacking energy: -245.164 Base-Backbone interact. energy: -2.226 local terms energy: -274.511408 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 6.779 (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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -924.464009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.464009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.682116 (E_RNA) where: Base-Base interactions energy: -628.917 where: short stacking energy: -249.543 Base-Backbone interact. energy: 1.441 local terms energy: -307.206186 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1316.953994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.953994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.173824 (E_RNA) where: Base-Base interactions energy: -929.818 where: short stacking energy: -388.722 Base-Backbone interact. energy: -0.425 local terms energy: -386.930685 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -80.370 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -112.900 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1275.680347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.680347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.586076 (E_RNA) where: Base-Base interactions energy: -910.453 where: short stacking energy: -388.736 Base-Backbone interact. energy: -2.091 local terms energy: -364.041771 where: bonds (distance) C4'-P energy: -65.575 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -113.994 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1281.753375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.753375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.303445 (E_RNA) where: Base-Base interactions energy: -899.557 where: short stacking energy: -376.499 Base-Backbone interact. energy: -0.442 local terms energy: -382.304414 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -83.766 flat angles P-C4'-P energy: -64.821 tors. eta vs tors. theta energy: -109.837 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1255.694774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.694774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.136826 (E_RNA) where: Base-Base interactions energy: -889.989 where: short stacking energy: -379.706 Base-Backbone interact. energy: -0.666 local terms energy: -366.481406 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -115.289 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1130.944626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.944626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.200510 (E_RNA) where: Base-Base interactions energy: -798.565 where: short stacking energy: -341.522 Base-Backbone interact. energy: -1.358 local terms energy: -332.277193 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -96.767 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1108.537587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.537587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.931144 (E_RNA) where: Base-Base interactions energy: -773.813 where: short stacking energy: -326.643 Base-Backbone interact. energy: -1.563 local terms energy: -333.554595 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -94.223 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1094.720319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.720319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.563888 (E_RNA) where: Base-Base interactions energy: -767.967 where: short stacking energy: -318.138 Base-Backbone interact. energy: -0.307 local terms energy: -327.289386 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -94.572 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -991.337512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.337512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.966176 (E_RNA) where: Base-Base interactions energy: -670.088 where: short stacking energy: -281.531 Base-Backbone interact. energy: -1.670 local terms energy: -321.207731 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -70.776 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -79.803 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -917.849721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.849721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.057742 (E_RNA) where: Base-Base interactions energy: -657.129 where: short stacking energy: -291.859 Base-Backbone interact. energy: 1.524 local terms energy: -275.452544 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 13.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -879.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.669039 (E_RNA) where: Base-Base interactions energy: -645.592 where: short stacking energy: -247.917 Base-Backbone interact. energy: -1.333 local terms energy: -238.743891 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 6.530 (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: 405 Temperature: 0.900000 Total energy: -1317.339802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.339802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.229096 (E_RNA) where: Base-Base interactions energy: -936.388 where: short stacking energy: -385.707 Base-Backbone interact. energy: 2.646 local terms energy: -384.486650 where: bonds (distance) C4'-P energy: -70.610 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -59.895 tors. eta vs tors. theta energy: -109.669 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1289.472738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.472738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.205082 (E_RNA) where: Base-Base interactions energy: -914.889 where: short stacking energy: -376.275 Base-Backbone interact. energy: -2.154 local terms energy: -373.161835 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -79.195 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -111.245 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1283.558600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.558600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.779199 (E_RNA) where: Base-Base interactions energy: -903.363 where: short stacking energy: -381.136 Base-Backbone interact. energy: -0.742 local terms energy: -379.674613 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -116.062 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1245.006773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.006773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.554948 (E_RNA) where: Base-Base interactions energy: -869.840 where: short stacking energy: -364.601 Base-Backbone interact. energy: -0.627 local terms energy: -375.088516 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -67.543 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -112.271 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1137.385108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.385108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.986496 (E_RNA) where: Base-Base interactions energy: -808.768 where: short stacking energy: -345.629 Base-Backbone interact. energy: 2.549 local terms energy: -332.767521 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -95.059 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1115.433063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.433063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.628589 (E_RNA) where: Base-Base interactions energy: -784.548 where: short stacking energy: -332.908 Base-Backbone interact. energy: -0.758 local terms energy: -331.322266 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1078.301297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.301297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.730715 (E_RNA) where: Base-Base interactions energy: -758.220 where: short stacking energy: -318.960 Base-Backbone interact. energy: -1.394 local terms energy: -320.115891 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -94.601 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -982.239884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.239884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.182289 (E_RNA) where: Base-Base interactions energy: -690.447 where: short stacking energy: -280.635 Base-Backbone interact. energy: -1.026 local terms energy: -296.708821 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -904.401366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.401366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.561768 (E_RNA) where: Base-Base interactions energy: -656.322 where: short stacking energy: -260.608 Base-Backbone interact. energy: -1.292 local terms energy: -250.947674 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -68.002 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -867.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.357918 (E_RNA) where: Base-Base interactions energy: -596.900 where: short stacking energy: -253.717 Base-Backbone interact. energy: -0.387 local terms energy: -280.071121 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1325.254878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.254878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.271017 (E_RNA) where: Base-Base interactions energy: -942.983 where: short stacking energy: -375.404 Base-Backbone interact. energy: 1.290 local terms energy: -384.578360 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -75.419 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1276.093983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.093983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.067869 (E_RNA) where: Base-Base interactions energy: -913.050 where: short stacking energy: -368.950 Base-Backbone interact. energy: -0.372 local terms energy: -363.646296 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -109.538 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1273.234306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.234306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.338459 (E_RNA) where: Base-Base interactions energy: -906.415 where: short stacking energy: -379.777 Base-Backbone interact. energy: 0.660 local terms energy: -368.583688 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -56.467 tors. eta vs tors. theta energy: -109.681 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1246.588586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.588586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.641114 (E_RNA) where: Base-Base interactions energy: -840.702 where: short stacking energy: -367.672 Base-Backbone interact. energy: -2.698 local terms energy: -404.240658 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -82.868 flat angles C4'-P-C4' energy: -77.706 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -111.261 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1151.857169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.857169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.513481 (E_RNA) where: Base-Base interactions energy: -802.531 where: short stacking energy: -349.558 Base-Backbone interact. energy: -1.195 local terms energy: -348.787687 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -109.451 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1101.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.351672 (E_RNA) where: Base-Base interactions energy: -781.344 where: short stacking energy: -324.145 Base-Backbone interact. energy: -0.929 local terms energy: -320.078415 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -69.076 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -94.179 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1060.653370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.653370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.781217 (E_RNA) where: Base-Base interactions energy: -738.154 where: short stacking energy: -300.370 Base-Backbone interact. energy: -2.053 local terms energy: -321.573780 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -997.348346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.348346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.574382 (E_RNA) where: Base-Base interactions energy: -705.788 where: short stacking energy: -303.493 Base-Backbone interact. energy: 2.504 local terms energy: -297.290228 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -77.335 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -913.422822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.422822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.269358 (E_RNA) where: Base-Base interactions energy: -631.435 where: short stacking energy: -249.566 Base-Backbone interact. energy: 0.570 local terms energy: -289.403704 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -70.848 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -867.497488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.497488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.120757 (E_RNA) where: Base-Base interactions energy: -607.154 where: short stacking energy: -250.047 Base-Backbone interact. energy: -0.922 local terms energy: -266.043916 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -74.558 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1312.204015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.204015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.348144 (E_RNA) where: Base-Base interactions energy: -921.090 where: short stacking energy: -380.301 Base-Backbone interact. energy: -1.222 local terms energy: -391.035486 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -110.658 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1289.162598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.162598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.492464 (E_RNA) where: Base-Base interactions energy: -920.718 where: short stacking energy: -376.765 Base-Backbone interact. energy: -3.457 local terms energy: -366.317021 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -107.489 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1259.620832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.620832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.213614 (E_RNA) where: Base-Base interactions energy: -886.018 where: short stacking energy: -359.461 Base-Backbone interact. energy: -1.294 local terms energy: -372.901454 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -102.810 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1237.859581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.859581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.461026 (E_RNA) where: Base-Base interactions energy: -882.328 where: short stacking energy: -354.501 Base-Backbone interact. energy: -0.079 local terms energy: -356.053717 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -100.922 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1174.309724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.309724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.708628 (E_RNA) where: Base-Base interactions energy: -812.646 where: short stacking energy: -341.624 Base-Backbone interact. energy: -0.202 local terms energy: -361.861323 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -107.805 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1104.872671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.872671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.723651 (E_RNA) where: Base-Base interactions energy: -757.313 where: short stacking energy: -322.110 Base-Backbone interact. energy: -1.883 local terms energy: -346.527833 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -96.768 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1083.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.033482 (E_RNA) where: Base-Base interactions energy: -753.238 where: short stacking energy: -324.817 Base-Backbone interact. energy: -1.011 local terms energy: -331.784781 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -96.440 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -995.891705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.891705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.230562 (E_RNA) where: Base-Base interactions energy: -683.506 where: short stacking energy: -290.489 Base-Backbone interact. energy: -0.367 local terms energy: -314.357737 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -889.288789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.288789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.041976 (E_RNA) where: Base-Base interactions energy: -626.846 where: short stacking energy: -247.365 Base-Backbone interact. energy: 0.841 local terms energy: -267.036538 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -911.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.544066 (E_RNA) where: Base-Base interactions energy: -649.766 where: short stacking energy: -282.124 Base-Backbone interact. energy: 6.226 local terms energy: -278.004033 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -73.232 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1323.177875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.177875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.517450 (E_RNA) where: Base-Base interactions energy: -943.449 where: short stacking energy: -394.997 Base-Backbone interact. energy: -0.674 local terms energy: -379.394434 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -114.062 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1285.166743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.166743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.995394 (E_RNA) where: Base-Base interactions energy: -907.347 where: short stacking energy: -371.279 Base-Backbone interact. energy: -0.689 local terms energy: -377.958944 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -73.748 flat angles C4'-P-C4' energy: -77.388 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -109.117 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1281.869015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.869015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.261756 (E_RNA) where: Base-Base interactions energy: -904.468 where: short stacking energy: -380.708 Base-Backbone interact. energy: -0.421 local terms energy: -377.373333 where: bonds (distance) C4'-P energy: -72.893 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -114.226 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1250.792320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.792320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.923998 (E_RNA) where: Base-Base interactions energy: -884.033 where: short stacking energy: -367.139 Base-Backbone interact. energy: -0.952 local terms energy: -366.939462 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -109.063 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1173.538422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.538422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.057509 (E_RNA) where: Base-Base interactions energy: -828.329 where: short stacking energy: -350.345 Base-Backbone interact. energy: -3.174 local terms energy: -342.553966 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -105.108 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1116.314045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.314045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.958911 (E_RNA) where: Base-Base interactions energy: -795.502 where: short stacking energy: -340.795 Base-Backbone interact. energy: -0.512 local terms energy: -321.945454 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -100.013 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1085.562452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.562452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.582447 (E_RNA) where: Base-Base interactions energy: -745.059 where: short stacking energy: -324.138 Base-Backbone interact. energy: -0.607 local terms energy: -342.916856 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -104.872 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -984.278735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.278735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.778707 (E_RNA) where: Base-Base interactions energy: -680.963 where: short stacking energy: -286.414 Base-Backbone interact. energy: -0.622 local terms energy: -304.193459 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -921.349770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.349770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.703978 (E_RNA) where: Base-Base interactions energy: -646.246 where: short stacking energy: -262.797 Base-Backbone interact. energy: -2.148 local terms energy: -280.310361 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -67.389 Dist. restrs. and SS energy: 7.354 (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: 408 Temperature: 1.350000 Total energy: -878.691021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.691021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.445259 (E_RNA) where: Base-Base interactions energy: -614.148 where: short stacking energy: -246.974 Base-Backbone interact. energy: -0.452 local terms energy: -274.844808 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1308.505696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.505696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.198106 (E_RNA) where: Base-Base interactions energy: -909.879 where: short stacking energy: -385.197 Base-Backbone interact. energy: -0.800 local terms energy: -398.519543 where: bonds (distance) C4'-P energy: -72.928 bonds (distance) P-C4' energy: -76.257 flat angles C4'-P-C4' energy: -78.655 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -117.754 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1296.105674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.105674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.416002 (E_RNA) where: Base-Base interactions energy: -924.827 where: short stacking energy: -387.864 Base-Backbone interact. energy: -1.258 local terms energy: -370.331144 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -112.420 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1282.460717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.460717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.375422 (E_RNA) where: Base-Base interactions energy: -923.638 where: short stacking energy: -394.260 Base-Backbone interact. energy: -0.441 local terms energy: -359.297049 where: bonds (distance) C4'-P energy: -68.549 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -113.727 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1193.284695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.284695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.473462 (E_RNA) where: Base-Base interactions energy: -834.283 where: short stacking energy: -354.761 Base-Backbone interact. energy: 0.538 local terms energy: -360.728054 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -79.409 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -107.666 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: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1222.000755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.000755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.873886 (E_RNA) where: Base-Base interactions energy: -871.244 where: short stacking energy: -365.388 Base-Backbone interact. energy: -0.772 local terms energy: -351.858459 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -68.883 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -105.263 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1112.504510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.504510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.375314 (E_RNA) where: Base-Base interactions energy: -783.074 where: short stacking energy: -336.863 Base-Backbone interact. energy: -1.286 local terms energy: -329.015450 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -94.972 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1125.197083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.197083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.342583 (E_RNA) where: Base-Base interactions energy: -784.577 where: short stacking energy: -325.696 Base-Backbone interact. energy: -1.907 local terms energy: -339.858709 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -102.131 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1016.498321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.498321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.554472 (E_RNA) where: Base-Base interactions energy: -713.538 where: short stacking energy: -299.927 Base-Backbone interact. energy: -1.891 local terms energy: -305.126042 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -64.796 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -928.629889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.629889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.316323 (E_RNA) where: Base-Base interactions energy: -664.959 where: short stacking energy: -263.621 Base-Backbone interact. energy: -0.905 local terms energy: -267.452288 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -863.429265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.429265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.577742 (E_RNA) where: Base-Base interactions energy: -604.833 where: short stacking energy: -245.565 Base-Backbone interact. energy: -0.317 local terms energy: -270.427763 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 12.148 (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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1307.867259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.867259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.279873 (E_RNA) where: Base-Base interactions energy: -913.272 where: short stacking energy: -383.367 Base-Backbone interact. energy: -1.668 local terms energy: -393.340396 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -115.642 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1291.088404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.088404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.269207 (E_RNA) where: Base-Base interactions energy: -915.177 where: short stacking energy: -384.508 Base-Backbone interact. energy: -1.114 local terms energy: -374.978200 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -118.096 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1299.339452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.339452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.705656 (E_RNA) where: Base-Base interactions energy: -916.943 where: short stacking energy: -371.433 Base-Backbone interact. energy: -1.185 local terms energy: -381.577523 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -111.307 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1181.741670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.741670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.981296 (E_RNA) where: Base-Base interactions energy: -827.171 where: short stacking energy: -359.251 Base-Backbone interact. energy: -2.178 local terms energy: -353.631991 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -70.780 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -112.914 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1243.668338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.668338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.077903 (E_RNA) where: Base-Base interactions energy: -878.824 where: short stacking energy: -366.138 Base-Backbone interact. energy: -2.611 local terms energy: -362.642574 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -75.281 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -110.873 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1140.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.145491 (E_RNA) where: Base-Base interactions energy: -796.454 where: short stacking energy: -351.971 Base-Backbone interact. energy: -2.507 local terms energy: -343.184359 where: bonds (distance) C4'-P energy: -64.749 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -68.412 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1107.329478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.329478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.937135 (E_RNA) where: Base-Base interactions energy: -771.956 where: short stacking energy: -315.660 Base-Backbone interact. energy: -2.987 local terms energy: -332.994404 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -92.495 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1026.199418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.199418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.603465 (E_RNA) where: Base-Base interactions energy: -737.084 where: short stacking energy: -303.457 Base-Backbone interact. energy: -1.627 local terms energy: -288.892563 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -895.211090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.211090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.414530 (E_RNA) where: Base-Base interactions energy: -635.114 where: short stacking energy: -275.792 Base-Backbone interact. energy: -0.326 local terms energy: -271.974392 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -903.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.289261 (E_RNA) where: Base-Base interactions energy: -643.968 where: short stacking energy: -256.224 Base-Backbone interact. energy: -0.914 local terms energy: -267.406573 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1323.533335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.533335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.770893 (E_RNA) where: Base-Base interactions energy: -928.888 where: short stacking energy: -387.134 Base-Backbone interact. energy: 1.309 local terms energy: -397.192261 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -118.223 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1301.488260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.488260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.743455 (E_RNA) where: Base-Base interactions energy: -916.119 where: short stacking energy: -385.766 Base-Backbone interact. energy: -1.290 local terms energy: -385.335207 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -64.916 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -114.077 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1275.937634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.937634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.591353 (E_RNA) where: Base-Base interactions energy: -895.894 where: short stacking energy: -380.622 Base-Backbone interact. energy: -1.126 local terms energy: -379.571726 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -83.480 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -114.203 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1255.063160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.063160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.985007 (E_RNA) where: Base-Base interactions energy: -885.249 where: short stacking energy: -372.137 Base-Backbone interact. energy: 0.736 local terms energy: -371.471272 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -67.055 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -110.453 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1174.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.479753 (E_RNA) where: Base-Base interactions energy: -813.097 where: short stacking energy: -341.847 Base-Backbone interact. energy: 0.240 local terms energy: -361.622786 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -77.221 flat angles P-C4'-P energy: -57.514 tors. eta vs tors. theta energy: -101.504 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1107.064862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.064862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.345084 (E_RNA) where: Base-Base interactions energy: -770.705 where: short stacking energy: -327.905 Base-Backbone interact. energy: 0.074 local terms energy: -337.713458 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -96.233 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1072.480820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.480820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.262167 (E_RNA) where: Base-Base interactions energy: -741.351 where: short stacking energy: -326.158 Base-Backbone interact. energy: -0.901 local terms energy: -331.010657 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -75.958 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -994.880050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.880050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.885255 (E_RNA) where: Base-Base interactions energy: -688.045 where: short stacking energy: -282.202 Base-Backbone interact. energy: 3.036 local terms energy: -312.876293 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -78.791 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -950.487418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.487418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.985193 (E_RNA) where: Base-Base interactions energy: -638.778 where: short stacking energy: -281.458 Base-Backbone interact. energy: 0.466 local terms energy: -315.673445 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -75.007 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -880.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.460901 (E_RNA) where: Base-Base interactions energy: -602.115 where: short stacking energy: -251.069 Base-Backbone interact. energy: -1.454 local terms energy: -283.891497 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1303.633765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.633765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.094999 (E_RNA) where: Base-Base interactions energy: -922.963 where: short stacking energy: -382.583 Base-Backbone interact. energy: -0.970 local terms energy: -380.161298 where: bonds (distance) C4'-P energy: -70.715 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -88.690 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -106.728 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1299.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.273193 (E_RNA) where: Base-Base interactions energy: -921.345 where: short stacking energy: -378.575 Base-Backbone interact. energy: -1.654 local terms energy: -377.273790 where: bonds (distance) C4'-P energy: -75.752 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -108.515 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1287.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.433835 (E_RNA) where: Base-Base interactions energy: -914.625 where: short stacking energy: -387.665 Base-Backbone interact. energy: 0.455 local terms energy: -374.263976 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -77.754 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -111.143 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1272.781749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.781749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.711833 (E_RNA) where: Base-Base interactions energy: -920.662 where: short stacking energy: -378.875 Base-Backbone interact. energy: -1.705 local terms energy: -351.344500 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -108.982 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1178.859256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.859256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.718102 (E_RNA) where: Base-Base interactions energy: -825.159 where: short stacking energy: -351.024 Base-Backbone interact. energy: -0.964 local terms energy: -353.594900 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -112.222 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1083.696336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.696336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.232031 (E_RNA) where: Base-Base interactions energy: -763.163 where: short stacking energy: -321.501 Base-Backbone interact. energy: -1.233 local terms energy: -319.835837 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -88.539 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1067.224625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.224625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.691995 (E_RNA) where: Base-Base interactions energy: -732.760 where: short stacking energy: -306.808 Base-Backbone interact. energy: -1.812 local terms energy: -333.119613 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -998.800419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.800419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.784456 (E_RNA) where: Base-Base interactions energy: -701.678 where: short stacking energy: -276.746 Base-Backbone interact. energy: 0.517 local terms energy: -299.623321 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -957.013150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.013150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.483924 (E_RNA) where: Base-Base interactions energy: -662.025 where: short stacking energy: -289.204 Base-Backbone interact. energy: -1.102 local terms energy: -297.356293 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -88.232 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -888.365529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.365529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.497190 (E_RNA) where: Base-Base interactions energy: -618.102 where: short stacking energy: -263.884 Base-Backbone interact. energy: -1.141 local terms energy: -279.254340 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1294.422442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.422442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.291472 (E_RNA) where: Base-Base interactions energy: -899.671 where: short stacking energy: -373.112 Base-Backbone interact. energy: 0.651 local terms energy: -396.271340 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -62.600 tors. eta vs tors. theta energy: -112.850 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1311.131362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.131362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.311504 (E_RNA) where: Base-Base interactions energy: -926.656 where: short stacking energy: -397.051 Base-Backbone interact. energy: -1.706 local terms energy: -384.949560 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -82.715 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -116.439 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1264.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.486582 (E_RNA) where: Base-Base interactions energy: -889.951 where: short stacking energy: -370.658 Base-Backbone interact. energy: -0.002 local terms energy: -375.534052 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -113.674 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1254.516019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.516019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.341361 (E_RNA) where: Base-Base interactions energy: -894.243 where: short stacking energy: -368.606 Base-Backbone interact. energy: -0.005 local terms energy: -361.093975 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -108.244 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1155.049588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.049588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.052641 (E_RNA) where: Base-Base interactions energy: -814.287 where: short stacking energy: -348.977 Base-Backbone interact. energy: -1.193 local terms energy: -340.571714 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -102.355 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1106.539357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.539357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.471458 (E_RNA) where: Base-Base interactions energy: -779.393 where: short stacking energy: -326.532 Base-Backbone interact. energy: -0.644 local terms energy: -327.435046 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -98.323 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1115.434333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.434333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.738367 (E_RNA) where: Base-Base interactions energy: -778.264 where: short stacking energy: -316.491 Base-Backbone interact. energy: -1.698 local terms energy: -335.775475 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -92.537 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -981.630753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.630753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.647902 (E_RNA) where: Base-Base interactions energy: -685.728 where: short stacking energy: -282.925 Base-Backbone interact. energy: -0.272 local terms energy: -300.647849 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -72.917 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -71.094 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -983.972197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.972197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.832485 (E_RNA) where: Base-Base interactions energy: -687.766 where: short stacking energy: -283.892 Base-Backbone interact. energy: 11.849 local terms energy: -309.915812 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -75.963 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -876.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.281869 (E_RNA) where: Base-Base interactions energy: -622.889 where: short stacking energy: -258.825 Base-Backbone interact. energy: -0.791 local terms energy: -268.601664 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -72.222 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1319.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.465940 (E_RNA) where: Base-Base interactions energy: -925.818 where: short stacking energy: -393.998 Base-Backbone interact. energy: 0.314 local terms energy: -394.961844 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -81.309 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -114.906 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1287.104730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.104730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.574528 (E_RNA) where: Base-Base interactions energy: -910.960 where: short stacking energy: -383.576 Base-Backbone interact. energy: 2.192 local terms energy: -378.806668 where: bonds (distance) C4'-P energy: -62.816 bonds (distance) P-C4' energy: -74.108 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -105.802 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1275.216987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.216987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.290504 (E_RNA) where: Base-Base interactions energy: -886.816 where: short stacking energy: -373.738 Base-Backbone interact. energy: 2.294 local terms energy: -391.768982 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -76.144 flat angles C4'-P-C4' energy: -78.731 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -118.562 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1230.538351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.538351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.323271 (E_RNA) where: Base-Base interactions energy: -853.958 where: short stacking energy: -352.396 Base-Backbone interact. energy: -1.826 local terms energy: -375.539248 where: bonds (distance) C4'-P energy: -67.079 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -114.087 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1137.271128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.271128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.973326 (E_RNA) where: Base-Base interactions energy: -789.078 where: short stacking energy: -342.156 Base-Backbone interact. energy: -2.221 local terms energy: -346.674554 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1093.869065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.869065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.418182 (E_RNA) where: Base-Base interactions energy: -746.778 where: short stacking energy: -321.436 Base-Backbone interact. energy: -0.839 local terms energy: -346.801703 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -55.141 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1115.735434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.735434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.271564 (E_RNA) where: Base-Base interactions energy: -785.052 where: short stacking energy: -338.262 Base-Backbone interact. energy: -0.439 local terms energy: -330.780890 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -106.005 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -965.700427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.700427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.602907 (E_RNA) where: Base-Base interactions energy: -675.341 where: short stacking energy: -292.810 Base-Backbone interact. energy: -2.285 local terms energy: -297.976945 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -80.195 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -927.026048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.026048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.019280 (E_RNA) where: Base-Base interactions energy: -673.227 where: short stacking energy: -259.106 Base-Backbone interact. energy: -0.381 local terms energy: -264.411285 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -70.924 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -983.929908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.929908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.609857 (E_RNA) where: Base-Base interactions energy: -701.344 where: short stacking energy: -281.752 Base-Backbone interact. energy: 0.068 local terms energy: -284.334386 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -87.635 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1319.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.330069 (E_RNA) where: Base-Base interactions energy: -935.060 where: short stacking energy: -391.076 Base-Backbone interact. energy: -2.033 local terms energy: -383.237325 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -72.278 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -109.249 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1303.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.731486 (E_RNA) where: Base-Base interactions energy: -918.923 where: short stacking energy: -369.872 Base-Backbone interact. energy: -2.241 local terms energy: -382.567871 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -103.679 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1265.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.943066 (E_RNA) where: Base-Base interactions energy: -884.626 where: short stacking energy: -364.810 Base-Backbone interact. energy: -1.253 local terms energy: -380.063398 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -113.801 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1236.558061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.558061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.920855 (E_RNA) where: Base-Base interactions energy: -861.644 where: short stacking energy: -362.225 Base-Backbone interact. energy: -1.113 local terms energy: -375.163900 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -57.711 tors. eta vs tors. theta energy: -113.488 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1149.233529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.233529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.605179 (E_RNA) where: Base-Base interactions energy: -805.598 where: short stacking energy: -333.331 Base-Backbone interact. energy: 0.945 local terms energy: -345.952624 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -93.565 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1142.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.084339 (E_RNA) where: Base-Base interactions energy: -787.114 where: short stacking energy: -340.820 Base-Backbone interact. energy: 0.450 local terms energy: -356.420229 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -109.720 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1094.627147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.627147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.842812 (E_RNA) where: Base-Base interactions energy: -748.254 where: short stacking energy: -320.216 Base-Backbone interact. energy: 4.058 local terms energy: -351.647219 where: bonds (distance) C4'-P energy: -69.767 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -100.890 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -926.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.835562 (E_RNA) where: Base-Base interactions energy: -627.461 where: short stacking energy: -262.609 Base-Backbone interact. energy: -0.904 local terms energy: -311.470590 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 13.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -960.378077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.378077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.947173 (E_RNA) where: Base-Base interactions energy: -667.842 where: short stacking energy: -256.952 Base-Backbone interact. energy: 0.131 local terms energy: -295.236552 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -75.167 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -954.193630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.193630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.558931 (E_RNA) where: Base-Base interactions energy: -686.672 where: short stacking energy: -292.281 Base-Backbone interact. energy: 1.853 local terms energy: -273.740552 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -86.896 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1312.473448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.473448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.953674 (E_RNA) where: Base-Base interactions energy: -911.817 where: short stacking energy: -382.197 Base-Backbone interact. energy: -2.307 local terms energy: -398.829630 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -115.304 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1283.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.513400 (E_RNA) where: Base-Base interactions energy: -901.610 where: short stacking energy: -383.466 Base-Backbone interact. energy: -0.183 local terms energy: -383.720670 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -78.446 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -115.936 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1256.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.292922 (E_RNA) where: Base-Base interactions energy: -891.904 where: short stacking energy: -361.813 Base-Backbone interact. energy: -0.968 local terms energy: -365.421120 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -55.026 tors. eta vs tors. theta energy: -111.064 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1247.342568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.342568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.591197 (E_RNA) where: Base-Base interactions energy: -883.376 where: short stacking energy: -370.412 Base-Backbone interact. energy: 2.247 local terms energy: -367.461628 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -109.652 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1138.909456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.909456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.046424 (E_RNA) where: Base-Base interactions energy: -785.301 where: short stacking energy: -347.834 Base-Backbone interact. energy: -1.143 local terms energy: -353.602470 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -80.840 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -95.548 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1148.099623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.099623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.786036 (E_RNA) where: Base-Base interactions energy: -808.884 where: short stacking energy: -349.230 Base-Backbone interact. energy: -0.205 local terms energy: -340.696992 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -108.412 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1056.934841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.934841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.967069 (E_RNA) where: Base-Base interactions energy: -731.648 where: short stacking energy: -298.623 Base-Backbone interact. energy: -0.435 local terms energy: -325.883708 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -915.631887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.631887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.321579 (E_RNA) where: Base-Base interactions energy: -643.159 where: short stacking energy: -267.160 Base-Backbone interact. energy: -0.514 local terms energy: -279.648185 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 7.690 (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: 416 Temperature: 1.300000 Total energy: -937.637069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.637069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.481202 (E_RNA) where: Base-Base interactions energy: -666.607 where: short stacking energy: -264.076 Base-Backbone interact. energy: -2.224 local terms energy: -270.649707 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -66.227 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -931.457747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.457747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.774555 (E_RNA) where: Base-Base interactions energy: -661.511 where: short stacking energy: -259.977 Base-Backbone interact. energy: 1.182 local terms energy: -276.445057 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1319.922913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.922913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.399370 (E_RNA) where: Base-Base interactions energy: -930.713 where: short stacking energy: -393.847 Base-Backbone interact. energy: -1.218 local terms energy: -388.468147 where: bonds (distance) C4'-P energy: -70.107 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -82.138 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -116.914 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1296.240980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.240980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.150457 (E_RNA) where: Base-Base interactions energy: -903.899 where: short stacking energy: -376.884 Base-Backbone interact. energy: -1.412 local terms energy: -391.838897 where: bonds (distance) C4'-P energy: -74.666 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -58.051 tors. eta vs tors. theta energy: -112.616 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1278.790741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.790741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.319335 (E_RNA) where: Base-Base interactions energy: -909.431 where: short stacking energy: -363.476 Base-Backbone interact. energy: -0.019 local terms energy: -369.869078 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -116.488 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1250.852788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.852788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.632106 (E_RNA) where: Base-Base interactions energy: -892.389 where: short stacking energy: -369.804 Base-Backbone interact. energy: -0.634 local terms energy: -358.609482 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -109.738 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1180.243842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.243842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.823252 (E_RNA) where: Base-Base interactions energy: -836.709 where: short stacking energy: -358.279 Base-Backbone interact. energy: -0.095 local terms energy: -344.019132 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -103.130 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1116.797605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.797605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.055540 (E_RNA) where: Base-Base interactions energy: -772.344 where: short stacking energy: -335.897 Base-Backbone interact. energy: -2.097 local terms energy: -343.614979 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -101.991 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1091.229027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.229027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.558521 (E_RNA) where: Base-Base interactions energy: -771.627 where: short stacking energy: -320.108 Base-Backbone interact. energy: -2.337 local terms energy: -318.593631 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -91.367 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -976.816632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.816632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.403714 (E_RNA) where: Base-Base interactions energy: -665.158 where: short stacking energy: -285.839 Base-Backbone interact. energy: -1.807 local terms energy: -313.439074 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -921.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.509610 (E_RNA) where: Base-Base interactions energy: -626.716 where: short stacking energy: -264.053 Base-Backbone interact. energy: -0.348 local terms energy: -305.446154 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 10.632 (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: 417 Temperature: 1.350000 Total energy: -935.929662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.929662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.049551 (E_RNA) where: Base-Base interactions energy: -674.183 where: short stacking energy: -272.018 Base-Backbone interact. energy: -2.117 local terms energy: -261.749986 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1309.363016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.363016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.265557 (E_RNA) where: Base-Base interactions energy: -925.893 where: short stacking energy: -384.032 Base-Backbone interact. energy: -0.600 local terms energy: -383.772630 where: bonds (distance) C4'-P energy: -68.186 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -114.056 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1288.117770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.117770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.688660 (E_RNA) where: Base-Base interactions energy: -937.134 where: short stacking energy: -405.437 Base-Backbone interact. energy: 0.807 local terms energy: -352.361216 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -113.074 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1273.747477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.747477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.341832 (E_RNA) where: Base-Base interactions energy: -893.536 where: short stacking energy: -368.575 Base-Backbone interact. energy: -1.549 local terms energy: -379.256265 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -81.554 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -113.422 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1230.296327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.296327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.096930 (E_RNA) where: Base-Base interactions energy: -858.738 where: short stacking energy: -360.393 Base-Backbone interact. energy: -1.329 local terms energy: -371.030171 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -78.895 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -110.782 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1150.123739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.123739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.604777 (E_RNA) where: Base-Base interactions energy: -800.943 where: short stacking energy: -354.328 Base-Backbone interact. energy: -2.045 local terms energy: -347.615980 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -104.267 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1143.310302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.310302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.683964 (E_RNA) where: Base-Base interactions energy: -793.273 where: short stacking energy: -339.008 Base-Backbone interact. energy: -0.684 local terms energy: -349.727302 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -73.977 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1110.060716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.060716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.703586 (E_RNA) where: Base-Base interactions energy: -780.837 where: short stacking energy: -323.816 Base-Backbone interact. energy: -0.292 local terms energy: -329.574610 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -971.098772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.098772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.195813 (E_RNA) where: Base-Base interactions energy: -666.556 where: short stacking energy: -262.345 Base-Backbone interact. energy: 0.452 local terms energy: -311.090984 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -74.847 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -898.255047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.255047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.910566 (E_RNA) where: Base-Base interactions energy: -602.261 where: short stacking energy: -253.400 Base-Backbone interact. energy: 0.304 local terms energy: -301.953567 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -936.701778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.701778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.131978 (E_RNA) where: Base-Base interactions energy: -663.366 where: short stacking energy: -273.609 Base-Backbone interact. energy: -0.486 local terms energy: -274.280423 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -68.989 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1324.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.552988 (E_RNA) where: Base-Base interactions energy: -935.412 where: short stacking energy: -383.167 Base-Backbone interact. energy: -0.059 local terms energy: -390.081632 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -81.417 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -114.924 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1300.271167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.271167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.256222 (E_RNA) where: Base-Base interactions energy: -919.873 where: short stacking energy: -375.230 Base-Backbone interact. energy: -1.403 local terms energy: -379.980495 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -119.054 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1280.786098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.786098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.171855 (E_RNA) where: Base-Base interactions energy: -920.151 where: short stacking energy: -385.168 Base-Backbone interact. energy: -1.285 local terms energy: -359.736296 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -110.965 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1185.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.710922 (E_RNA) where: Base-Base interactions energy: -825.748 where: short stacking energy: -340.296 Base-Backbone interact. energy: -0.910 local terms energy: -359.053196 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1167.737190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.737190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.781682 (E_RNA) where: Base-Base interactions energy: -803.331 where: short stacking energy: -349.937 Base-Backbone interact. energy: 0.249 local terms energy: -365.699385 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -105.452 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1089.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.052316 (E_RNA) where: Base-Base interactions energy: -755.149 where: short stacking energy: -329.034 Base-Backbone interact. energy: 2.482 local terms energy: -337.384897 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -90.351 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1096.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.919954 (E_RNA) where: Base-Base interactions energy: -771.590 where: short stacking energy: -327.236 Base-Backbone interact. energy: -1.018 local terms energy: -325.312015 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -990.913512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.913512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.278800 (E_RNA) where: Base-Base interactions energy: -696.466 where: short stacking energy: -277.149 Base-Backbone interact. energy: -0.715 local terms energy: -298.097080 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -80.138 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -912.843224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.843224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.955331 (E_RNA) where: Base-Base interactions energy: -626.892 where: short stacking energy: -256.386 Base-Backbone interact. energy: 0.698 local terms energy: -293.760919 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: 7.112 (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: 419 Temperature: 1.350000 Total energy: -959.827269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.827269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.173462 (E_RNA) where: Base-Base interactions energy: -667.079 where: short stacking energy: -280.084 Base-Backbone interact. energy: 2.499 local terms energy: -296.592919 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -83.066 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1326.030117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.030117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.009942 (E_RNA) where: Base-Base interactions energy: -925.981 where: short stacking energy: -381.710 Base-Backbone interact. energy: -3.108 local terms energy: -397.920662 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -75.808 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -54.807 tors. eta vs tors. theta energy: -114.069 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1324.546789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.546789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.200152 (E_RNA) where: Base-Base interactions energy: -927.831 where: short stacking energy: -385.309 Base-Backbone interact. energy: -2.235 local terms energy: -395.134133 where: bonds (distance) C4'-P energy: -72.432 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -78.267 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -120.832 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1233.601668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.601668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.538355 (E_RNA) where: Base-Base interactions energy: -862.670 where: short stacking energy: -365.683 Base-Backbone interact. energy: 0.005 local terms energy: -371.873712 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -113.372 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1254.472363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.472363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.062972 (E_RNA) where: Base-Base interactions energy: -903.348 where: short stacking energy: -369.059 Base-Backbone interact. energy: 1.579 local terms energy: -353.293611 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -107.536 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1140.207564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.207564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.645714 (E_RNA) where: Base-Base interactions energy: -780.261 where: short stacking energy: -333.865 Base-Backbone interact. energy: 1.337 local terms energy: -361.721833 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -101.694 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1128.073345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.073345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.848500 (E_RNA) where: Base-Base interactions energy: -798.431 where: short stacking energy: -340.516 Base-Backbone interact. energy: -1.852 local terms energy: -329.565883 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -107.267 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1099.561113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.561113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.952349 (E_RNA) where: Base-Base interactions energy: -754.655 where: short stacking energy: -329.423 Base-Backbone interact. energy: -1.618 local terms energy: -344.678762 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -99.269 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -992.477514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.477514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.960889 (E_RNA) where: Base-Base interactions energy: -700.003 where: short stacking energy: -283.105 Base-Backbone interact. energy: 0.303 local terms energy: -298.260805 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -964.782282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.782282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.126837 (E_RNA) where: Base-Base interactions energy: -702.803 where: short stacking energy: -299.255 Base-Backbone interact. energy: 1.329 local terms energy: -265.652823 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -76.982 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -864.132706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.132706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.223151 (E_RNA) where: Base-Base interactions energy: -598.398 where: short stacking energy: -242.938 Base-Backbone interact. energy: -0.815 local terms energy: -271.009456 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -56.585 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: 421 Temperature: 0.900000 Total energy: -1318.691614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.691614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.441288 (E_RNA) where: Base-Base interactions energy: -927.310 where: short stacking energy: -380.146 Base-Backbone interact. energy: 0.898 local terms energy: -393.029394 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -72.868 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -114.104 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1293.301118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.861660 (E_RNA) where: Base-Base interactions energy: -917.084 where: short stacking energy: -387.449 Base-Backbone interact. energy: -0.133 local terms energy: -376.644316 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -121.153 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1255.372368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.372368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.094202 (E_RNA) where: Base-Base interactions energy: -871.421 where: short stacking energy: -374.055 Base-Backbone interact. energy: -0.004 local terms energy: -385.669717 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -116.232 Dist. restrs. and SS energy: 1.722 (S_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: 421 Temperature: 1.050000 Total energy: -1246.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.923235 (E_RNA) where: Base-Base interactions energy: -887.456 where: short stacking energy: -377.231 Base-Backbone interact. energy: -1.238 local terms energy: -359.229884 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -107.459 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1133.186117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.186117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.688582 (E_RNA) where: Base-Base interactions energy: -785.973 where: short stacking energy: -333.596 Base-Backbone interact. energy: -0.797 local terms energy: -346.918400 where: bonds (distance) C4'-P energy: -64.101 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -70.151 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -101.944 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1112.726335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.726335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.884504 (E_RNA) where: Base-Base interactions energy: -779.089 where: short stacking energy: -340.544 Base-Backbone interact. energy: -1.090 local terms energy: -333.705305 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -98.604 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1064.422677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.422677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.371634 (E_RNA) where: Base-Base interactions energy: -739.799 where: short stacking energy: -315.721 Base-Backbone interact. energy: -0.958 local terms energy: -324.614455 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -77.534 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -984.702695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.702695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.414168 (E_RNA) where: Base-Base interactions energy: -683.966 where: short stacking energy: -299.568 Base-Backbone interact. energy: -0.779 local terms energy: -306.669272 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -970.676196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.676196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.856351 (E_RNA) where: Base-Base interactions energy: -682.470 where: short stacking energy: -271.684 Base-Backbone interact. energy: -1.881 local terms energy: -288.505564 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -84.098 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -866.712137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.712137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.781568 (E_RNA) where: Base-Base interactions energy: -617.693 where: short stacking energy: -250.903 Base-Backbone interact. energy: -0.430 local terms energy: -255.658603 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1320.162776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.162776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.715542 (E_RNA) where: Base-Base interactions energy: -946.781 where: short stacking energy: -375.067 Base-Backbone interact. energy: 0.481 local terms energy: -375.415557 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -70.954 flat angles C4'-P-C4' energy: -75.684 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -102.655 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1307.777869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.777869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.918699 (E_RNA) where: Base-Base interactions energy: -928.822 where: short stacking energy: -379.929 Base-Backbone interact. energy: 0.600 local terms energy: -380.696859 where: bonds (distance) C4'-P energy: -64.442 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -85.339 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -112.329 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1255.475919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.475919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.414276 (E_RNA) where: Base-Base interactions energy: -894.527 where: short stacking energy: -367.004 Base-Backbone interact. energy: -0.615 local terms energy: -361.272657 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -72.038 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -106.920 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1225.284593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.284593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.994590 (E_RNA) where: Base-Base interactions energy: -858.267 where: short stacking energy: -362.139 Base-Backbone interact. energy: 1.457 local terms energy: -369.184028 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -77.869 flat angles P-C4'-P energy: -55.815 tors. eta vs tors. theta energy: -112.990 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1159.252488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.252488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.043126 (E_RNA) where: Base-Base interactions energy: -804.575 where: short stacking energy: -337.384 Base-Backbone interact. energy: 1.339 local terms energy: -356.807071 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -103.173 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1133.621410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.621410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.572381 (E_RNA) where: Base-Base interactions energy: -794.178 where: short stacking energy: -330.889 Base-Backbone interact. energy: -0.965 local terms energy: -339.430345 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -106.460 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1092.633920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.633920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.752278 (E_RNA) where: Base-Base interactions energy: -735.888 where: short stacking energy: -314.720 Base-Backbone interact. energy: 0.376 local terms energy: -358.240857 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -106.076 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -996.154400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.154400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.549902 (E_RNA) where: Base-Base interactions energy: -706.282 where: short stacking energy: -303.565 Base-Backbone interact. energy: 0.322 local terms energy: -298.589321 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -998.983263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.983263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.576708 (E_RNA) where: Base-Base interactions energy: -708.100 where: short stacking energy: -284.792 Base-Backbone interact. energy: 0.134 local terms energy: -293.611278 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -76.520 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -910.106440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.106440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.618756 (E_RNA) where: Base-Base interactions energy: -641.465 where: short stacking energy: -263.818 Base-Backbone interact. energy: -1.077 local terms energy: -277.076876 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1321.152070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.152070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.119475 (E_RNA) where: Base-Base interactions energy: -927.654 where: short stacking energy: -384.411 Base-Backbone interact. energy: 0.037 local terms energy: -394.503048 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -62.746 tors. eta vs tors. theta energy: -114.985 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1313.702210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.702210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.392526 (E_RNA) where: Base-Base interactions energy: -927.988 where: short stacking energy: -379.822 Base-Backbone interact. energy: -1.419 local terms energy: -384.985320 where: bonds (distance) C4'-P energy: -68.132 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -57.300 tors. eta vs tors. theta energy: -117.007 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1270.620464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.620464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.321240 (E_RNA) where: Base-Base interactions energy: -908.893 where: short stacking energy: -387.225 Base-Backbone interact. energy: -1.188 local terms energy: -361.240450 where: bonds (distance) C4'-P energy: -68.336 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -112.850 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1224.078938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.078938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.847387 (E_RNA) where: Base-Base interactions energy: -848.506 where: short stacking energy: -365.217 Base-Backbone interact. energy: -1.383 local terms energy: -374.958386 where: bonds (distance) C4'-P energy: -67.467 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -110.909 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1129.957842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.957842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.494990 (E_RNA) where: Base-Base interactions energy: -805.252 where: short stacking energy: -331.099 Base-Backbone interact. energy: 1.378 local terms energy: -327.621051 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -77.372 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -102.007 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1125.800349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.800349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.680538 (E_RNA) where: Base-Base interactions energy: -790.886 where: short stacking energy: -329.155 Base-Backbone interact. energy: -0.566 local terms energy: -335.227853 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -51.242 tors. eta vs tors. theta energy: -97.116 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1107.111028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.111028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.095420 (E_RNA) where: Base-Base interactions energy: -792.208 where: short stacking energy: -326.151 Base-Backbone interact. energy: -0.361 local terms energy: -315.526238 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -98.406 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -998.791436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.791436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.533986 (E_RNA) where: Base-Base interactions energy: -694.001 where: short stacking energy: -295.482 Base-Backbone interact. energy: -0.031 local terms energy: -306.501540 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 1.743 (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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -977.893785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.893785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.731887 (E_RNA) where: Base-Base interactions energy: -675.763 where: short stacking energy: -276.685 Base-Backbone interact. energy: -1.813 local terms energy: -303.156418 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -73.281 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -80.332 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -892.260287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.260287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.337405 (E_RNA) where: Base-Base interactions energy: -622.867 where: short stacking energy: -247.119 Base-Backbone interact. energy: 0.238 local terms energy: -281.708633 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 12.077 (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: 424 Temperature: 0.900000 Total energy: -1320.824344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.824344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.496866 (E_RNA) where: Base-Base interactions energy: -933.898 where: short stacking energy: -384.569 Base-Backbone interact. energy: -0.311 local terms energy: -387.287616 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -104.558 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1292.632572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.632572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.352847 (E_RNA) where: Base-Base interactions energy: -920.036 where: short stacking energy: -365.364 Base-Backbone interact. energy: 1.357 local terms energy: -374.673596 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -82.534 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -111.723 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1256.124283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.124283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.023585 (E_RNA) where: Base-Base interactions energy: -891.248 where: short stacking energy: -373.014 Base-Backbone interact. energy: -0.616 local terms energy: -365.159362 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -113.684 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1218.989823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.989823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.556628 (E_RNA) where: Base-Base interactions energy: -848.785 where: short stacking energy: -366.327 Base-Backbone interact. energy: -0.271 local terms energy: -370.500043 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -112.231 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1156.557688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.557688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.284059 (E_RNA) where: Base-Base interactions energy: -809.396 where: short stacking energy: -343.117 Base-Backbone interact. energy: -0.390 local terms energy: -347.498503 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -98.379 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1115.493494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.493494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.991478 (E_RNA) where: Base-Base interactions energy: -780.479 where: short stacking energy: -326.814 Base-Backbone interact. energy: -0.404 local terms energy: -335.109189 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -99.135 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1101.256340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.256340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.854579 (E_RNA) where: Base-Base interactions energy: -770.800 where: short stacking energy: -337.643 Base-Backbone interact. energy: -1.791 local terms energy: -329.263040 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -98.907 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -999.811329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.811329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.090658 (E_RNA) where: Base-Base interactions energy: -700.839 where: short stacking energy: -304.356 Base-Backbone interact. energy: -1.881 local terms energy: -299.371175 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -81.627 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -950.995594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.995594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.055285 (E_RNA) where: Base-Base interactions energy: -673.419 where: short stacking energy: -287.088 Base-Backbone interact. energy: -1.958 local terms energy: -284.678153 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -901.401317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.401317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.213817 (E_RNA) where: Base-Base interactions energy: -612.674 where: short stacking energy: -252.135 Base-Backbone interact. energy: -2.752 local terms energy: -293.787636 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -78.868 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1336.767690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.767690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.597890 (E_RNA) where: Base-Base interactions energy: -953.584 where: short stacking energy: -397.837 Base-Backbone interact. energy: -1.579 local terms energy: -382.434706 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -66.976 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -62.366 tors. eta vs tors. theta energy: -117.159 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1294.697519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.697519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.565175 (E_RNA) where: Base-Base interactions energy: -911.543 where: short stacking energy: -389.081 Base-Backbone interact. energy: -1.375 local terms energy: -382.646776 where: bonds (distance) C4'-P energy: -70.771 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -116.714 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: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1220.863927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.863927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.436477 (E_RNA) where: Base-Base interactions energy: -848.513 where: short stacking energy: -367.080 Base-Backbone interact. energy: -1.667 local terms energy: -371.256495 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -105.704 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: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1189.277414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.277414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.452903 (E_RNA) where: Base-Base interactions energy: -825.289 where: short stacking energy: -337.000 Base-Backbone interact. energy: -0.118 local terms energy: -365.045495 where: bonds (distance) C4'-P energy: -67.709 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -102.131 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1168.241153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.241153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.435988 (E_RNA) where: Base-Base interactions energy: -810.252 where: short stacking energy: -330.453 Base-Backbone interact. energy: 2.057 local terms energy: -361.240902 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -107.476 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: 425 Temperature: 1.150000 Total energy: -1114.774405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.774405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.312350 (E_RNA) where: Base-Base interactions energy: -777.217 where: short stacking energy: -333.405 Base-Backbone interact. energy: -1.285 local terms energy: -337.809921 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -67.042 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -102.820 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1096.225691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.225691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.877334 (E_RNA) where: Base-Base interactions energy: -767.487 where: short stacking energy: -326.502 Base-Backbone interact. energy: 1.096 local terms energy: -330.485651 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -91.509 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -981.451614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.451614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.364505 (E_RNA) where: Base-Base interactions energy: -665.601 where: short stacking energy: -274.665 Base-Backbone interact. energy: -2.227 local terms energy: -315.536305 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -62.215 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -953.300654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.300654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.884564 (E_RNA) where: Base-Base interactions energy: -666.696 where: short stacking energy: -289.430 Base-Backbone interact. energy: 0.816 local terms energy: -291.004266 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -896.724097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.724097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.268982 (E_RNA) where: Base-Base interactions energy: -628.595 where: short stacking energy: -258.366 Base-Backbone interact. energy: -1.075 local terms energy: -280.599775 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 13.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1306.513609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.513609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.256947 (E_RNA) where: Base-Base interactions energy: -913.426 where: short stacking energy: -384.250 Base-Backbone interact. energy: -0.697 local terms energy: -393.133879 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -113.116 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1301.688097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.688097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.174684 (E_RNA) where: Base-Base interactions energy: -917.926 where: short stacking energy: -389.514 Base-Backbone interact. energy: -2.051 local terms energy: -383.197400 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -84.804 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -112.629 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1237.234237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.234237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.243610 (E_RNA) where: Base-Base interactions energy: -852.969 where: short stacking energy: -383.640 Base-Backbone interact. energy: -1.354 local terms energy: -383.920957 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -114.906 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1187.838160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.838160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.654680 (E_RNA) where: Base-Base interactions energy: -831.157 where: short stacking energy: -359.207 Base-Backbone interact. energy: -0.228 local terms energy: -357.269473 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1174.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.204496 (E_RNA) where: Base-Base interactions energy: -811.299 where: short stacking energy: -348.249 Base-Backbone interact. energy: -0.693 local terms energy: -363.211968 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -70.458 flat angles P-C4'-P energy: -58.968 tors. eta vs tors. theta energy: -106.421 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1098.368640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.368640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.605864 (E_RNA) where: Base-Base interactions energy: -779.111 where: short stacking energy: -329.414 Base-Backbone interact. energy: -0.884 local terms energy: -319.610511 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -75.854 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -96.289 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1011.667352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.667352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.667887 (E_RNA) where: Base-Base interactions energy: -707.964 where: short stacking energy: -292.706 Base-Backbone interact. energy: -3.158 local terms energy: -301.545834 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -77.126 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1064.118829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.118829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.116984 (E_RNA) where: Base-Base interactions energy: -732.388 where: short stacking energy: -321.844 Base-Backbone interact. energy: 0.565 local terms energy: -333.293956 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -959.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.625523 (E_RNA) where: Base-Base interactions energy: -654.712 where: short stacking energy: -273.142 Base-Backbone interact. energy: -1.864 local terms energy: -308.049656 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -67.440 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -78.638 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -887.185781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.185781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.681008 (E_RNA) where: Base-Base interactions energy: -609.518 where: short stacking energy: -248.830 Base-Backbone interact. energy: -1.380 local terms energy: -284.782229 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -78.830 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1312.085372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.085372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.927421 (E_RNA) where: Base-Base interactions energy: -931.813 where: short stacking energy: -389.185 Base-Backbone interact. energy: -0.491 local terms energy: -380.623949 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -74.056 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -116.790 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1312.501348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.501348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.781645 (E_RNA) where: Base-Base interactions energy: -946.029 where: short stacking energy: -377.153 Base-Backbone interact. energy: 0.920 local terms energy: -368.672797 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -108.057 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1215.191972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.191972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.805777 (E_RNA) where: Base-Base interactions energy: -858.508 where: short stacking energy: -359.082 Base-Backbone interact. energy: -0.125 local terms energy: -357.173447 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -56.700 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1207.536632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.536632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.315256 (E_RNA) where: Base-Base interactions energy: -841.477 where: short stacking energy: -367.264 Base-Backbone interact. energy: -1.843 local terms energy: -364.994421 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1167.028015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.028015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.765678 (E_RNA) where: Base-Base interactions energy: -837.829 where: short stacking energy: -334.883 Base-Backbone interact. energy: -0.957 local terms energy: -328.979760 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1114.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.302981 (E_RNA) where: Base-Base interactions energy: -767.478 where: short stacking energy: -340.004 Base-Backbone interact. energy: -0.392 local terms energy: -347.432751 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -102.398 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1016.651950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.651950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.146525 (E_RNA) where: Base-Base interactions energy: -725.686 where: short stacking energy: -291.719 Base-Backbone interact. energy: -1.373 local terms energy: -292.087295 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -85.071 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: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1083.372827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.372827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.509970 (E_RNA) where: Base-Base interactions energy: -747.441 where: short stacking energy: -325.036 Base-Backbone interact. energy: -0.513 local terms energy: -336.556039 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -99.080 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1013.885962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.885962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.262344 (E_RNA) where: Base-Base interactions energy: -705.924 where: short stacking energy: -282.747 Base-Backbone interact. energy: 3.283 local terms energy: -312.621391 where: bonds (distance) C4'-P energy: -75.094 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -69.965 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -79.209 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -906.472866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.472866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.108699 (E_RNA) where: Base-Base interactions energy: -641.281 where: short stacking energy: -261.452 Base-Backbone interact. energy: -1.864 local terms energy: -266.963650 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -70.361 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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1313.468830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.468830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.803718 (E_RNA) where: Base-Base interactions energy: -929.471 where: short stacking energy: -381.106 Base-Backbone interact. energy: 0.115 local terms energy: -385.447136 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -67.352 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -117.458 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1284.322554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.322554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.468067 (E_RNA) where: Base-Base interactions energy: -911.955 where: short stacking energy: -371.301 Base-Backbone interact. energy: -1.690 local terms energy: -371.823193 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -71.106 flat angles C4'-P-C4' energy: -80.438 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -109.172 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1215.522555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.522555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.397400 (E_RNA) where: Base-Base interactions energy: -840.199 where: short stacking energy: -365.856 Base-Backbone interact. energy: -1.375 local terms energy: -374.823781 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -109.924 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1174.506218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.506218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.067212 (E_RNA) where: Base-Base interactions energy: -829.380 where: short stacking energy: -359.649 Base-Backbone interact. energy: 1.809 local terms energy: -348.495385 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -106.495 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1179.758892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.758892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.359550 (E_RNA) where: Base-Base interactions energy: -838.684 where: short stacking energy: -352.281 Base-Backbone interact. energy: -0.495 local terms energy: -341.181133 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -108.612 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1122.716867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.716867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.682572 (E_RNA) where: Base-Base interactions energy: -772.594 where: short stacking energy: -339.256 Base-Backbone interact. energy: 0.420 local terms energy: -351.508705 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -100.695 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1045.631601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.631601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.045790 (E_RNA) where: Base-Base interactions energy: -740.317 where: short stacking energy: -311.244 Base-Backbone interact. energy: 0.345 local terms energy: -308.073914 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1092.148576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.148576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.026072 (E_RNA) where: Base-Base interactions energy: -743.426 where: short stacking energy: -297.446 Base-Backbone interact. energy: 0.296 local terms energy: -350.896327 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -56.259 tors. eta vs tors. theta energy: -101.976 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -916.009099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.009099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.032923 (E_RNA) where: Base-Base interactions energy: -637.053 where: short stacking energy: -259.572 Base-Backbone interact. energy: -0.642 local terms energy: -287.337433 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -908.858800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.858800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.137952 (E_RNA) where: Base-Base interactions energy: -649.265 where: short stacking energy: -254.319 Base-Backbone interact. energy: -2.539 local terms energy: -262.333574 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 5.279 (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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1310.955540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.955540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.703241 (E_RNA) where: Base-Base interactions energy: -923.812 where: short stacking energy: -383.678 Base-Backbone interact. energy: -0.932 local terms energy: -388.959247 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -110.546 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1298.836183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.836183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.351787 (E_RNA) where: Base-Base interactions energy: -910.798 where: short stacking energy: -378.000 Base-Backbone interact. energy: -0.592 local terms energy: -387.961679 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -64.882 tors. eta vs tors. theta energy: -110.947 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1206.666262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.666262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.970930 (E_RNA) where: Base-Base interactions energy: -843.308 where: short stacking energy: -350.529 Base-Backbone interact. energy: -3.207 local terms energy: -360.456094 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -107.384 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1219.412257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.412257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.922195 (E_RNA) where: Base-Base interactions energy: -858.605 where: short stacking energy: -358.289 Base-Backbone interact. energy: -0.273 local terms energy: -361.044365 where: bonds (distance) C4'-P energy: -70.741 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -106.066 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1168.891882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.891882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.125295 (E_RNA) where: Base-Base interactions energy: -814.877 where: short stacking energy: -351.608 Base-Backbone interact. energy: -0.989 local terms energy: -354.259805 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -77.795 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -105.665 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1108.138375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.138375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.373019 (E_RNA) where: Base-Base interactions energy: -761.904 where: short stacking energy: -330.009 Base-Backbone interact. energy: -1.607 local terms energy: -345.862166 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -77.106 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -97.047 Dist. restrs. and SS energy: 1.235 (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: 429 Temperature: 1.200000 Total energy: -1044.752203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.986344 (E_RNA) where: Base-Base interactions energy: -758.038 where: short stacking energy: -316.080 Base-Backbone interact. energy: 4.075 local terms energy: -293.023159 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -89.309 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1067.764633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.764633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.806156 (E_RNA) where: Base-Base interactions energy: -745.214 where: short stacking energy: -328.323 Base-Backbone interact. energy: -0.124 local terms energy: -323.468222 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -104.894 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -895.361021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.361021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.307350 (E_RNA) where: Base-Base interactions energy: -627.934 where: short stacking energy: -277.126 Base-Backbone interact. energy: -1.750 local terms energy: -276.623374 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -948.371635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.371635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.967495 (E_RNA) where: Base-Base interactions energy: -641.459 where: short stacking energy: -256.010 Base-Backbone interact. energy: -1.298 local terms energy: -308.210323 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1319.136930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.136930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.380113 (E_RNA) where: Base-Base interactions energy: -933.365 where: short stacking energy: -393.954 Base-Backbone interact. energy: -2.551 local terms energy: -383.463297 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -72.535 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -120.081 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1296.734512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.734512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.293133 (E_RNA) where: Base-Base interactions energy: -922.645 where: short stacking energy: -380.872 Base-Backbone interact. energy: -0.200 local terms energy: -374.447440 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -106.961 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1241.008399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.008399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.621768 (E_RNA) where: Base-Base interactions energy: -858.273 where: short stacking energy: -374.704 Base-Backbone interact. energy: -0.009 local terms energy: -383.339332 where: bonds (distance) C4'-P energy: -73.860 bonds (distance) P-C4' energy: -71.810 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -117.012 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1222.902445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.902445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.636808 (E_RNA) where: Base-Base interactions energy: -873.081 where: short stacking energy: -373.817 Base-Backbone interact. energy: -0.560 local terms energy: -349.995912 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -116.180 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1145.591184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.591184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.154520 (E_RNA) where: Base-Base interactions energy: -798.116 where: short stacking energy: -328.871 Base-Backbone interact. energy: -1.773 local terms energy: -347.265015 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -104.078 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1127.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.191222 (E_RNA) where: Base-Base interactions energy: -786.996 where: short stacking energy: -341.991 Base-Backbone interact. energy: -0.485 local terms energy: -340.709471 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -108.402 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1078.297974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.297974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.939223 (E_RNA) where: Base-Base interactions energy: -755.480 where: short stacking energy: -324.571 Base-Backbone interact. energy: -0.304 local terms energy: -325.155677 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -101.747 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1028.397204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.397204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.674654 (E_RNA) where: Base-Base interactions energy: -711.436 where: short stacking energy: -298.211 Base-Backbone interact. energy: 2.582 local terms energy: -320.820615 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -89.714 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -965.986892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.986892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.207616 (E_RNA) where: Base-Base interactions energy: -683.949 where: short stacking energy: -277.206 Base-Backbone interact. energy: -2.280 local terms energy: -284.978443 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -927.442978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.442978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.311527 (E_RNA) where: Base-Base interactions energy: -654.987 where: short stacking energy: -283.337 Base-Backbone interact. energy: -2.579 local terms energy: -283.744968 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1333.320162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.320162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.755228 (E_RNA) where: Base-Base interactions energy: -942.437 where: short stacking energy: -394.969 Base-Backbone interact. energy: 0.014 local terms energy: -391.332718 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -86.316 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -116.068 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1306.953354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.953354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.253328 (E_RNA) where: Base-Base interactions energy: -926.536 where: short stacking energy: -377.403 Base-Backbone interact. energy: -3.228 local terms energy: -379.489601 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -108.178 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1208.398905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.398905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.707801 (E_RNA) where: Base-Base interactions energy: -845.929 where: short stacking energy: -362.162 Base-Backbone interact. energy: -0.795 local terms energy: -362.983677 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -73.259 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -104.066 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1205.347880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.347880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.744801 (E_RNA) where: Base-Base interactions energy: -840.167 where: short stacking energy: -357.256 Base-Backbone interact. energy: -1.019 local terms energy: -365.558759 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -103.052 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1172.586147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.586147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.070814 (E_RNA) where: Base-Base interactions energy: -793.212 where: short stacking energy: -351.405 Base-Backbone interact. energy: -0.189 local terms energy: -379.669259 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -105.620 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1142.779060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.779060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.738004 (E_RNA) where: Base-Base interactions energy: -793.980 where: short stacking energy: -329.756 Base-Backbone interact. energy: 0.381 local terms energy: -350.139218 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -102.884 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1105.913625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.913625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.230588 (E_RNA) where: Base-Base interactions energy: -771.925 where: short stacking energy: -315.018 Base-Backbone interact. energy: -0.396 local terms energy: -334.908920 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -96.969 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1024.413568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.413568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.887926 (E_RNA) where: Base-Base interactions energy: -724.162 where: short stacking energy: -295.395 Base-Backbone interact. energy: 2.326 local terms energy: -307.052049 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -956.442516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.442516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.817693 (E_RNA) where: Base-Base interactions energy: -681.098 where: short stacking energy: -282.223 Base-Backbone interact. energy: -1.190 local terms energy: -275.530488 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -70.498 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -897.190948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.190948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.978641 (E_RNA) where: Base-Base interactions energy: -628.974 where: short stacking energy: -259.225 Base-Backbone interact. energy: 1.895 local terms energy: -278.899545 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1314.367315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.367315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.231513 (E_RNA) where: Base-Base interactions energy: -920.461 where: short stacking energy: -402.279 Base-Backbone interact. energy: -1.209 local terms energy: -393.561905 where: bonds (distance) C4'-P energy: -73.434 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -119.972 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1285.400507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.400507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.901708 (E_RNA) where: Base-Base interactions energy: -915.507 where: short stacking energy: -386.165 Base-Backbone interact. energy: -1.863 local terms energy: -368.531298 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -54.590 tors. eta vs tors. theta energy: -113.280 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1239.198859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.198859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.865837 (E_RNA) where: Base-Base interactions energy: -852.480 where: short stacking energy: -381.374 Base-Backbone interact. energy: -3.128 local terms energy: -384.257471 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -72.293 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -113.337 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1228.090424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.090424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.819943 (E_RNA) where: Base-Base interactions energy: -867.392 where: short stacking energy: -373.859 Base-Backbone interact. energy: -1.769 local terms energy: -359.657988 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -117.014 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1165.174430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.174430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.760421 (E_RNA) where: Base-Base interactions energy: -808.640 where: short stacking energy: -351.273 Base-Backbone interact. energy: -0.255 local terms energy: -356.866248 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -109.100 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1139.197261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.197261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.577613 (E_RNA) where: Base-Base interactions energy: -813.001 where: short stacking energy: -332.728 Base-Backbone interact. energy: 2.592 local terms energy: -329.168484 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -100.000 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1100.254291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.298389 (E_RNA) where: Base-Base interactions energy: -780.393 where: short stacking energy: -315.895 Base-Backbone interact. energy: -0.986 local terms energy: -319.919198 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -102.101 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1007.693382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.693382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.128559 (E_RNA) where: Base-Base interactions energy: -705.654 where: short stacking energy: -283.316 Base-Backbone interact. energy: -1.459 local terms energy: -304.015692 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -77.632 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -963.279237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.279237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.777406 (E_RNA) where: Base-Base interactions energy: -692.787 where: short stacking energy: -268.292 Base-Backbone interact. energy: 2.164 local terms energy: -278.154785 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -77.384 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -884.580955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.580955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.381431 (E_RNA) where: Base-Base interactions energy: -626.223 where: short stacking energy: -247.156 Base-Backbone interact. energy: 1.021 local terms energy: -265.178981 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1323.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.038359 (E_RNA) where: Base-Base interactions energy: -937.103 where: short stacking energy: -386.302 Base-Backbone interact. energy: -2.053 local terms energy: -385.882934 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -70.733 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -112.502 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1279.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.194586 (E_RNA) where: Base-Base interactions energy: -907.478 where: short stacking energy: -374.447 Base-Backbone interact. energy: -1.639 local terms energy: -371.077427 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -108.174 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1234.965168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.965168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.203679 (E_RNA) where: Base-Base interactions energy: -854.045 where: short stacking energy: -372.485 Base-Backbone interact. energy: 0.510 local terms energy: -382.669288 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -72.938 flat angles P-C4'-P energy: -65.082 tors. eta vs tors. theta energy: -112.451 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1240.196198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.196198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.910819 (E_RNA) where: Base-Base interactions energy: -870.020 where: short stacking energy: -372.355 Base-Backbone interact. energy: -0.394 local terms energy: -370.496762 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -69.569 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -111.874 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1167.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.714053 (E_RNA) where: Base-Base interactions energy: -810.007 where: short stacking energy: -347.628 Base-Backbone interact. energy: -0.242 local terms energy: -358.465342 where: bonds (distance) C4'-P energy: -75.591 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -77.068 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -101.131 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1147.279099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.279099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.387767 (E_RNA) where: Base-Base interactions energy: -831.299 where: short stacking energy: -354.627 Base-Backbone interact. energy: -3.041 local terms energy: -314.047746 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -101.095 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1095.571807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.571807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.063655 (E_RNA) where: Base-Base interactions energy: -772.876 where: short stacking energy: -325.120 Base-Backbone interact. energy: -0.252 local terms energy: -323.935529 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1023.551285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.551285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.814862 (E_RNA) where: Base-Base interactions energy: -717.466 where: short stacking energy: -286.110 Base-Backbone interact. energy: -0.388 local terms energy: -308.961411 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -88.915 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -973.123764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.123764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.013192 (E_RNA) where: Base-Base interactions energy: -700.244 where: short stacking energy: -275.966 Base-Backbone interact. energy: 0.303 local terms energy: -279.072057 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -911.583500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.583500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.601146 (E_RNA) where: Base-Base interactions energy: -628.140 where: short stacking energy: -248.296 Base-Backbone interact. energy: -1.287 local terms energy: -288.173888 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1331.091797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.091797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.626785 (E_RNA) where: Base-Base interactions energy: -936.265 where: short stacking energy: -390.644 Base-Backbone interact. energy: -1.879 local terms energy: -393.482734 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -53.581 tors. eta vs tors. theta energy: -115.301 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1273.124563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.124563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.523364 (E_RNA) where: Base-Base interactions energy: -907.597 where: short stacking energy: -353.726 Base-Backbone interact. energy: -1.796 local terms energy: -364.130308 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -78.689 flat angles P-C4'-P energy: -52.249 tors. eta vs tors. theta energy: -108.620 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1210.893586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.893586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.776196 (E_RNA) where: Base-Base interactions energy: -859.948 where: short stacking energy: -367.931 Base-Backbone interact. energy: -0.887 local terms energy: -350.941049 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -113.331 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1236.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.176332 (E_RNA) where: Base-Base interactions energy: -876.229 where: short stacking energy: -375.756 Base-Backbone interact. energy: -0.403 local terms energy: -360.544929 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -113.248 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1173.546285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.546285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.411252 (E_RNA) where: Base-Base interactions energy: -834.102 where: short stacking energy: -347.377 Base-Backbone interact. energy: 1.919 local terms energy: -342.228558 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -106.700 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1117.304287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.304287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.154913 (E_RNA) where: Base-Base interactions energy: -778.438 where: short stacking energy: -343.349 Base-Backbone interact. energy: 0.130 local terms energy: -339.846603 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -79.417 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -104.761 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1091.170749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.170749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.641785 (E_RNA) where: Base-Base interactions energy: -783.169 where: short stacking energy: -340.226 Base-Backbone interact. energy: -1.078 local terms energy: -307.394719 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -93.811 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1030.954533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.954533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.150002 (E_RNA) where: Base-Base interactions energy: -719.438 where: short stacking energy: -292.090 Base-Backbone interact. energy: 0.648 local terms energy: -315.359931 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -68.281 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -935.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.071154 (E_RNA) where: Base-Base interactions energy: -657.714 where: short stacking energy: -288.637 Base-Backbone interact. energy: 2.628 local terms energy: -292.985694 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -921.307084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.974670 (E_RNA) where: Base-Base interactions energy: -654.846 where: short stacking energy: -244.148 Base-Backbone interact. energy: 0.196 local terms energy: -272.324666 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1334.970205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.970205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.508290 (E_RNA) where: Base-Base interactions energy: -944.050 where: short stacking energy: -393.517 Base-Backbone interact. energy: -1.263 local terms energy: -390.194865 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -82.948 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -116.649 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1274.304932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.304932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.085787 (E_RNA) where: Base-Base interactions energy: -904.565 where: short stacking energy: -367.389 Base-Backbone interact. energy: -2.451 local terms energy: -368.069923 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -82.675 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -101.360 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1236.745344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.745344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.071896 (E_RNA) where: Base-Base interactions energy: -864.152 where: short stacking energy: -379.220 Base-Backbone interact. energy: -1.532 local terms energy: -372.387072 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -118.192 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1234.311289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.311289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.319580 (E_RNA) where: Base-Base interactions energy: -879.303 where: short stacking energy: -359.947 Base-Backbone interact. energy: -1.346 local terms energy: -354.670071 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -74.367 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -109.146 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1167.928860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.928860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.458371 (E_RNA) where: Base-Base interactions energy: -814.010 where: short stacking energy: -351.258 Base-Backbone interact. energy: 1.390 local terms energy: -355.838689 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -106.339 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1120.498280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.498280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.049741 (E_RNA) where: Base-Base interactions energy: -776.230 where: short stacking energy: -334.623 Base-Backbone interact. energy: -0.414 local terms energy: -344.405310 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -95.691 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1078.188534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.188534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.281495 (E_RNA) where: Base-Base interactions energy: -753.200 where: short stacking energy: -311.983 Base-Backbone interact. energy: -0.541 local terms energy: -325.540783 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -79.231 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1008.543683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.543683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.626867 (E_RNA) where: Base-Base interactions energy: -703.759 where: short stacking energy: -297.716 Base-Backbone interact. energy: 0.657 local terms energy: -307.524560 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -77.393 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -923.131449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.131449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.184970 (E_RNA) where: Base-Base interactions energy: -661.232 where: short stacking energy: -286.130 Base-Backbone interact. energy: -0.179 local terms energy: -273.774480 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -79.199 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -888.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.303553 (E_RNA) where: Base-Base interactions energy: -632.991 where: short stacking energy: -255.424 Base-Backbone interact. energy: -1.291 local terms energy: -262.021674 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: 7.676 (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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1336.088422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.088422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.541244 (E_RNA) where: Base-Base interactions energy: -943.201 where: short stacking energy: -398.371 Base-Backbone interact. energy: -1.028 local terms energy: -392.312228 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -122.271 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1287.018009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.018009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.931320 (E_RNA) where: Base-Base interactions energy: -908.246 where: short stacking energy: -374.404 Base-Backbone interact. energy: -2.186 local terms energy: -377.499561 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -73.667 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -109.678 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1268.959091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.959091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.419930 (E_RNA) where: Base-Base interactions energy: -909.672 where: short stacking energy: -375.029 Base-Backbone interact. energy: -0.555 local terms energy: -359.192390 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -76.466 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -110.429 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1197.188550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.188550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.978862 (E_RNA) where: Base-Base interactions energy: -840.531 where: short stacking energy: -342.085 Base-Backbone interact. energy: -0.865 local terms energy: -356.582971 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -61.281 tors. eta vs tors. theta energy: -107.442 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1160.439553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.439553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.200726 (E_RNA) where: Base-Base interactions energy: -810.165 where: short stacking energy: -345.712 Base-Backbone interact. energy: 2.397 local terms energy: -353.432005 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -101.726 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: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1108.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.130984 (E_RNA) where: Base-Base interactions energy: -787.938 where: short stacking energy: -339.900 Base-Backbone interact. energy: -1.362 local terms energy: -319.830748 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -99.060 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1100.413340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.413340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.494233 (E_RNA) where: Base-Base interactions energy: -778.319 where: short stacking energy: -342.426 Base-Backbone interact. energy: -0.672 local terms energy: -324.503456 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -100.862 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -997.146348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.146348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.345393 (E_RNA) where: Base-Base interactions energy: -688.124 where: short stacking energy: -290.841 Base-Backbone interact. energy: -0.194 local terms energy: -313.027618 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -66.600 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -87.694 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -924.347257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.347257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.381709 (E_RNA) where: Base-Base interactions energy: -662.759 where: short stacking energy: -267.586 Base-Backbone interact. energy: -0.633 local terms energy: -269.989343 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -64.642 Dist. restrs. and SS energy: 9.034 (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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -933.346007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.346007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.320836 (E_RNA) where: Base-Base interactions energy: -654.213 where: short stacking energy: -268.264 Base-Backbone interact. energy: -1.578 local terms energy: -280.529350 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -77.526 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1319.082451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.082451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.634992 (E_RNA) where: Base-Base interactions energy: -938.885 where: short stacking energy: -397.192 Base-Backbone interact. energy: -0.481 local terms energy: -380.269152 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -75.273 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -116.119 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1278.330762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.330762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.807995 (E_RNA) where: Base-Base interactions energy: -888.927 where: short stacking energy: -373.684 Base-Backbone interact. energy: -0.741 local terms energy: -389.139468 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -112.984 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1276.796348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.796348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.301134 (E_RNA) where: Base-Base interactions energy: -892.147 where: short stacking energy: -383.322 Base-Backbone interact. energy: -1.981 local terms energy: -384.173479 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -112.619 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1205.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.692347 (E_RNA) where: Base-Base interactions energy: -835.491 where: short stacking energy: -354.778 Base-Backbone interact. energy: -0.791 local terms energy: -370.410473 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -79.402 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -110.311 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1127.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.519583 (E_RNA) where: Base-Base interactions energy: -798.332 where: short stacking energy: -337.547 Base-Backbone interact. energy: -1.096 local terms energy: -329.092441 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -96.604 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1132.740291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.740291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.785317 (E_RNA) where: Base-Base interactions energy: -789.949 where: short stacking energy: -344.955 Base-Backbone interact. energy: -0.457 local terms energy: -343.379202 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -76.093 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -100.228 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1097.247562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.247562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.370784 (E_RNA) where: Base-Base interactions energy: -773.492 where: short stacking energy: -323.775 Base-Backbone interact. energy: -0.770 local terms energy: -324.108408 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -96.137 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1022.548689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.548689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.740282 (E_RNA) where: Base-Base interactions energy: -711.997 where: short stacking energy: -287.281 Base-Backbone interact. energy: 0.786 local terms energy: -314.528893 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -84.072 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -910.613074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.613074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.012268 (E_RNA) where: Base-Base interactions energy: -635.489 where: short stacking energy: -256.472 Base-Backbone interact. energy: 0.730 local terms energy: -284.252789 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -900.091961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.091961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.602771 (E_RNA) where: Base-Base interactions energy: -611.200 where: short stacking energy: -248.929 Base-Backbone interact. energy: -2.817 local terms energy: -294.585892 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1336.948968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.948968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.465463 (E_RNA) where: Base-Base interactions energy: -939.005 where: short stacking energy: -390.643 Base-Backbone interact. energy: 0.889 local terms energy: -399.349716 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -76.918 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1283.516418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.420785 (E_RNA) where: Base-Base interactions energy: -914.099 where: short stacking energy: -380.144 Base-Backbone interact. energy: -1.414 local terms energy: -369.908617 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -76.924 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -111.955 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1246.674283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.674283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.840809 (E_RNA) where: Base-Base interactions energy: -869.878 where: short stacking energy: -357.160 Base-Backbone interact. energy: 6.191 local terms energy: -384.154361 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -80.917 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -109.950 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1197.972775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.972775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.215721 (E_RNA) where: Base-Base interactions energy: -837.597 where: short stacking energy: -357.241 Base-Backbone interact. energy: 0.197 local terms energy: -362.815758 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -107.431 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1180.672833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.672833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.977792 (E_RNA) where: Base-Base interactions energy: -830.135 where: short stacking energy: -357.772 Base-Backbone interact. energy: 3.110 local terms energy: -354.953058 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -111.486 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1131.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.191802 (E_RNA) where: Base-Base interactions energy: -779.702 where: short stacking energy: -338.051 Base-Backbone interact. energy: -1.091 local terms energy: -351.398300 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -104.511 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: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1099.695949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.695949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.648035 (E_RNA) where: Base-Base interactions energy: -764.748 where: short stacking energy: -334.861 Base-Backbone interact. energy: 0.799 local terms energy: -338.698769 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -105.991 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1017.131834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.571696 (E_RNA) where: Base-Base interactions energy: -725.799 where: short stacking energy: -297.174 Base-Backbone interact. energy: -1.595 local terms energy: -295.177643 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -68.851 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -945.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.615263 (E_RNA) where: Base-Base interactions energy: -654.546 where: short stacking energy: -276.305 Base-Backbone interact. energy: -2.162 local terms energy: -290.907708 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: 1.943 (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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -902.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.991308 (E_RNA) where: Base-Base interactions energy: -634.958 where: short stacking energy: -267.835 Base-Backbone interact. energy: 0.095 local terms energy: -272.128315 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -72.898 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1345.270383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.270383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.052851 (E_RNA) where: Base-Base interactions energy: -944.154 where: short stacking energy: -396.495 Base-Backbone interact. energy: -0.336 local terms energy: -401.562816 where: bonds (distance) C4'-P energy: -72.267 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -87.209 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -115.974 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1285.443158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.443158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.999762 (E_RNA) where: Base-Base interactions energy: -915.179 where: short stacking energy: -387.756 Base-Backbone interact. energy: -1.813 local terms energy: -369.007694 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -115.943 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1256.000026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.000026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.535187 (E_RNA) where: Base-Base interactions energy: -883.584 where: short stacking energy: -373.157 Base-Backbone interact. energy: -0.554 local terms energy: -372.397174 where: bonds (distance) C4'-P energy: -65.879 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -108.859 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1200.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.023909 (E_RNA) where: Base-Base interactions energy: -834.511 where: short stacking energy: -351.498 Base-Backbone interact. energy: -0.576 local terms energy: -365.936522 where: bonds (distance) C4'-P energy: -61.453 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -84.682 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -105.938 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1167.421289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.421289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.569888 (E_RNA) where: Base-Base interactions energy: -820.335 where: short stacking energy: -344.659 Base-Backbone interact. energy: -0.685 local terms energy: -347.549854 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -106.285 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1117.356765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.356765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.199891 (E_RNA) where: Base-Base interactions energy: -789.048 where: short stacking energy: -339.564 Base-Backbone interact. energy: -1.308 local terms energy: -328.844718 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -77.304 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -95.649 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1106.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.073739 (E_RNA) where: Base-Base interactions energy: -784.205 where: short stacking energy: -334.644 Base-Backbone interact. energy: 1.523 local terms energy: -325.392015 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -102.132 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -977.050858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.050858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.971931 (E_RNA) where: Base-Base interactions energy: -666.624 where: short stacking energy: -277.320 Base-Backbone interact. energy: -1.141 local terms energy: -313.207165 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -74.477 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -985.451470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.451470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.486758 (E_RNA) where: Base-Base interactions energy: -713.854 where: short stacking energy: -291.231 Base-Backbone interact. energy: -1.478 local terms energy: -273.154853 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -910.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.449678 (E_RNA) where: Base-Base interactions energy: -650.888 where: short stacking energy: -252.667 Base-Backbone interact. energy: -1.061 local terms energy: -263.500191 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1318.929310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.929310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.520639 (E_RNA) where: Base-Base interactions energy: -936.380 where: short stacking energy: -388.121 Base-Backbone interact. energy: -1.290 local terms energy: -381.850636 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -60.753 tors. eta vs tors. theta energy: -117.102 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1320.145381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.932980 (E_RNA) where: Base-Base interactions energy: -942.983 where: short stacking energy: -391.073 Base-Backbone interact. energy: -0.804 local terms energy: -377.145845 where: bonds (distance) C4'-P energy: -68.505 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -80.517 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -114.637 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1258.220635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.220635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.779002 (E_RNA) where: Base-Base interactions energy: -883.127 where: short stacking energy: -371.645 Base-Backbone interact. energy: -1.547 local terms energy: -375.105773 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -79.760 flat angles P-C4'-P energy: -63.349 tors. eta vs tors. theta energy: -112.906 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1210.778055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.778055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.812211 (E_RNA) where: Base-Base interactions energy: -836.665 where: short stacking energy: -367.432 Base-Backbone interact. energy: -1.772 local terms energy: -373.375432 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -110.498 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1130.166660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.166660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.358097 (E_RNA) where: Base-Base interactions energy: -768.246 where: short stacking energy: -327.880 Base-Backbone interact. energy: -0.174 local terms energy: -362.938874 where: bonds (distance) C4'-P energy: -72.435 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -80.517 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -99.560 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1151.561250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.561250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.852701 (E_RNA) where: Base-Base interactions energy: -781.832 where: short stacking energy: -325.354 Base-Backbone interact. energy: -0.462 local terms energy: -371.558657 where: bonds (distance) C4'-P energy: -65.428 bonds (distance) P-C4' energy: -77.213 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -108.225 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1103.065345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.065345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.019932 (E_RNA) where: Base-Base interactions energy: -781.463 where: short stacking energy: -322.138 Base-Backbone interact. energy: 0.171 local terms energy: -322.727835 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -973.363872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.363872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.815430 (E_RNA) where: Base-Base interactions energy: -676.069 where: short stacking energy: -271.716 Base-Backbone interact. energy: -1.033 local terms energy: -300.712522 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: 4.452 (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: 440 Temperature: 1.300000 Total energy: -985.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.285480 (E_RNA) where: Base-Base interactions energy: -706.740 where: short stacking energy: -303.346 Base-Backbone interact. energy: 1.973 local terms energy: -287.518866 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -85.057 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -901.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.167903 (E_RNA) where: Base-Base interactions energy: -618.822 where: short stacking energy: -262.947 Base-Backbone interact. energy: -0.060 local terms energy: -290.286231 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1335.069006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.709629 (E_RNA) where: Base-Base interactions energy: -942.436 where: short stacking energy: -396.336 Base-Backbone interact. energy: -1.078 local terms energy: -392.195597 where: bonds (distance) C4'-P energy: -73.002 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -116.959 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1291.928120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.928120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.869875 (E_RNA) where: Base-Base interactions energy: -907.384 where: short stacking energy: -384.560 Base-Backbone interact. energy: -2.131 local terms energy: -383.354774 where: bonds (distance) C4'-P energy: -70.452 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -70.780 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -118.403 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1304.538918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.538918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.570290 (E_RNA) where: Base-Base interactions energy: -917.068 where: short stacking energy: -391.001 Base-Backbone interact. energy: -0.195 local terms energy: -388.307043 where: bonds (distance) C4'-P energy: -67.203 bonds (distance) P-C4' energy: -70.161 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -62.395 tors. eta vs tors. theta energy: -115.729 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1200.111110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.111110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.415020 (E_RNA) where: Base-Base interactions energy: -833.318 where: short stacking energy: -347.518 Base-Backbone interact. energy: -0.438 local terms energy: -366.658626 where: bonds (distance) C4'-P energy: -71.695 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -51.010 tors. eta vs tors. theta energy: -104.210 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1133.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.830861 (E_RNA) where: Base-Base interactions energy: -797.087 where: short stacking energy: -332.849 Base-Backbone interact. energy: -0.470 local terms energy: -337.274045 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -98.530 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1139.389797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.389797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.219338 (E_RNA) where: Base-Base interactions energy: -800.340 where: short stacking energy: -323.410 Base-Backbone interact. energy: -0.791 local terms energy: -340.087977 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -95.307 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1096.217781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.217781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.278223 (E_RNA) where: Base-Base interactions energy: -775.600 where: short stacking energy: -328.159 Base-Backbone interact. energy: -1.179 local terms energy: -320.499640 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -97.899 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1003.503588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.503588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.261651 (E_RNA) where: Base-Base interactions energy: -704.684 where: short stacking energy: -298.806 Base-Backbone interact. energy: 1.103 local terms energy: -306.680752 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -84.645 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -986.260225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.260225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.464654 (E_RNA) where: Base-Base interactions energy: -691.586 where: short stacking energy: -283.095 Base-Backbone interact. energy: -1.045 local terms energy: -296.833983 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -86.707 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -921.576132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.576132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.090815 (E_RNA) where: Base-Base interactions energy: -657.291 where: short stacking energy: -285.648 Base-Backbone interact. energy: -0.610 local terms energy: -268.189545 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1315.677757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.677757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.172260 (E_RNA) where: Base-Base interactions energy: -931.599 where: short stacking energy: -390.683 Base-Backbone interact. energy: -0.857 local terms energy: -383.716401 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -119.795 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1293.689346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.689346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.279495 (E_RNA) where: Base-Base interactions energy: -917.987 where: short stacking energy: -387.895 Base-Backbone interact. energy: -0.469 local terms energy: -375.823717 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -116.278 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1298.257474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.257474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.654031 (E_RNA) where: Base-Base interactions energy: -900.236 where: short stacking energy: -379.237 Base-Backbone interact. energy: -2.189 local terms energy: -396.229504 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -79.150 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -116.170 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1191.606778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.606778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.458128 (E_RNA) where: Base-Base interactions energy: -837.565 where: short stacking energy: -360.205 Base-Backbone interact. energy: -1.821 local terms energy: -353.072172 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -105.958 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1175.988641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.988641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.949731 (E_RNA) where: Base-Base interactions energy: -817.192 where: short stacking energy: -354.361 Base-Backbone interact. energy: -2.045 local terms energy: -360.712763 where: bonds (distance) C4'-P energy: -66.107 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -113.664 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1142.204216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.204216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.433339 (E_RNA) where: Base-Base interactions energy: -779.304 where: short stacking energy: -338.906 Base-Backbone interact. energy: -1.283 local terms energy: -362.846993 where: bonds (distance) C4'-P energy: -71.437 bonds (distance) P-C4' energy: -70.285 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -99.437 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1089.966799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.966799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.219727 (E_RNA) where: Base-Base interactions energy: -753.619 where: short stacking energy: -328.435 Base-Backbone interact. energy: -1.242 local terms energy: -336.358130 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -96.677 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1023.422141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.422141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.485767 (E_RNA) where: Base-Base interactions energy: -713.079 where: short stacking energy: -294.945 Base-Backbone interact. energy: -2.204 local terms energy: -311.202603 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -80.414 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -936.920834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.920834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.897752 (E_RNA) where: Base-Base interactions energy: -650.936 where: short stacking energy: -262.893 Base-Backbone interact. energy: -1.770 local terms energy: -289.191528 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 4.977 (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: 442 Temperature: 1.350000 Total energy: -925.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.603556 (E_RNA) where: Base-Base interactions energy: -652.538 where: short stacking energy: -258.297 Base-Backbone interact. energy: -1.913 local terms energy: -276.153021 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -77.856 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1304.928890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.550666 (E_RNA) where: Base-Base interactions energy: -920.711 where: short stacking energy: -385.471 Base-Backbone interact. energy: 0.119 local terms energy: -384.958431 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -113.737 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1312.812130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.812130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.357101 (E_RNA) where: Base-Base interactions energy: -918.629 where: short stacking energy: -376.129 Base-Backbone interact. energy: -1.201 local terms energy: -393.527582 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -78.316 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -112.899 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1282.531218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.531218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.878785 (E_RNA) where: Base-Base interactions energy: -927.121 where: short stacking energy: -388.502 Base-Backbone interact. energy: 0.950 local terms energy: -356.707848 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1198.097623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.097623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.563438 (E_RNA) where: Base-Base interactions energy: -839.075 where: short stacking energy: -363.228 Base-Backbone interact. energy: -0.620 local terms energy: -358.867917 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1189.060810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.060810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.195814 (E_RNA) where: Base-Base interactions energy: -836.600 where: short stacking energy: -338.656 Base-Backbone interact. energy: 0.106 local terms energy: -355.701584 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1118.289301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.289301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.082233 (E_RNA) where: Base-Base interactions energy: -790.344 where: short stacking energy: -324.271 Base-Backbone interact. energy: -0.944 local terms energy: -327.794855 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1131.024246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.024246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.102598 (E_RNA) where: Base-Base interactions energy: -785.855 where: short stacking energy: -335.587 Base-Backbone interact. energy: -0.104 local terms energy: -346.143905 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -74.050 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -102.263 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1006.653305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.653305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.717165 (E_RNA) where: Base-Base interactions energy: -715.825 where: short stacking energy: -320.077 Base-Backbone interact. energy: -1.046 local terms energy: -291.846539 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -83.015 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -951.874654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.874654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.338374 (E_RNA) where: Base-Base interactions energy: -656.079 where: short stacking energy: -272.094 Base-Backbone interact. energy: 2.333 local terms energy: -304.592565 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -914.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.242778 (E_RNA) where: Base-Base interactions energy: -643.504 where: short stacking energy: -261.183 Base-Backbone interact. energy: -0.529 local terms energy: -274.209698 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1313.372143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.372143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.612853 (E_RNA) where: Base-Base interactions energy: -930.434 where: short stacking energy: -382.682 Base-Backbone interact. energy: 0.643 local terms energy: -384.821710 where: bonds (distance) C4'-P energy: -76.309 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -110.626 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1292.597789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.597789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.291660 (E_RNA) where: Base-Base interactions energy: -901.056 where: short stacking energy: -383.294 Base-Backbone interact. energy: 1.665 local terms energy: -393.900177 where: bonds (distance) C4'-P energy: -81.802 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -78.945 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -111.125 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1278.433586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.433586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.661168 (E_RNA) where: Base-Base interactions energy: -896.976 where: short stacking energy: -371.049 Base-Backbone interact. energy: -1.061 local terms energy: -380.623696 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -77.982 flat angles P-C4'-P energy: -48.229 tors. eta vs tors. theta energy: -117.540 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1187.451382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.451382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.609545 (E_RNA) where: Base-Base interactions energy: -819.594 where: short stacking energy: -335.236 Base-Backbone interact. energy: -0.918 local terms energy: -368.097325 where: bonds (distance) C4'-P energy: -70.062 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -77.787 flat angles P-C4'-P energy: -54.617 tors. eta vs tors. theta energy: -108.361 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1168.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.854859 (E_RNA) where: Base-Base interactions energy: -819.635 where: short stacking energy: -354.729 Base-Backbone interact. energy: -1.162 local terms energy: -349.058500 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -101.014 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1134.244005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.244005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.520120 (E_RNA) where: Base-Base interactions energy: -808.973 where: short stacking energy: -358.405 Base-Backbone interact. energy: -1.465 local terms energy: -325.082406 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -106.513 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1095.608776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.608776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.514833 (E_RNA) where: Base-Base interactions energy: -754.624 where: short stacking energy: -313.616 Base-Backbone interact. energy: -0.598 local terms energy: -342.292777 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -96.201 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -986.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.215402 (E_RNA) where: Base-Base interactions energy: -691.553 where: short stacking energy: -289.435 Base-Backbone interact. energy: -1.227 local terms energy: -299.435310 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -956.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.435164 (E_RNA) where: Base-Base interactions energy: -684.211 where: short stacking energy: -254.248 Base-Backbone interact. energy: -1.949 local terms energy: -271.276067 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -895.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.202888 (E_RNA) where: Base-Base interactions energy: -633.970 where: short stacking energy: -264.246 Base-Backbone interact. energy: 1.934 local terms energy: -270.167022 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1317.953700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.953700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.455655 (E_RNA) where: Base-Base interactions energy: -946.718 where: short stacking energy: -390.608 Base-Backbone interact. energy: -1.287 local terms energy: -370.450639 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -69.041 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -110.431 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1303.207812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.207812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.526409 (E_RNA) where: Base-Base interactions energy: -920.326 where: short stacking energy: -388.206 Base-Backbone interact. energy: -1.062 local terms energy: -383.138198 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -112.381 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1255.073136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.073136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.217398 (E_RNA) where: Base-Base interactions energy: -879.881 where: short stacking energy: -375.652 Base-Backbone interact. energy: -0.564 local terms energy: -375.772475 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -112.817 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1205.145235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.135806 (E_RNA) where: Base-Base interactions energy: -824.331 where: short stacking energy: -356.780 Base-Backbone interact. energy: -0.918 local terms energy: -380.886521 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -83.263 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -110.456 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1187.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.259044 (E_RNA) where: Base-Base interactions energy: -834.723 where: short stacking energy: -354.692 Base-Backbone interact. energy: -1.884 local terms energy: -352.651555 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -54.339 tors. eta vs tors. theta energy: -108.232 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1115.232355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.232355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.585428 (E_RNA) where: Base-Base interactions energy: -783.120 where: short stacking energy: -318.659 Base-Backbone interact. energy: -1.807 local terms energy: -331.658219 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -89.748 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1087.983833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.983833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.318733 (E_RNA) where: Base-Base interactions energy: -774.565 where: short stacking energy: -341.375 Base-Backbone interact. energy: -2.104 local terms energy: -312.649939 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -90.448 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -966.888092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.888092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.245104 (E_RNA) where: Base-Base interactions energy: -691.438 where: short stacking energy: -267.358 Base-Backbone interact. energy: -2.617 local terms energy: -275.189346 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -952.736679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.736679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.198723 (E_RNA) where: Base-Base interactions energy: -671.697 where: short stacking energy: -273.969 Base-Backbone interact. energy: -2.546 local terms energy: -281.955636 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -80.917 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -969.606901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.606901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.481869 (E_RNA) where: Base-Base interactions energy: -697.828 where: short stacking energy: -286.642 Base-Backbone interact. energy: 0.691 local terms energy: -277.344238 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1320.755567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.755567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.039287 (E_RNA) where: Base-Base interactions energy: -933.968 where: short stacking energy: -370.840 Base-Backbone interact. energy: -1.666 local terms energy: -385.405310 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -79.353 flat angles P-C4'-P energy: -66.202 tors. eta vs tors. theta energy: -109.399 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1293.220672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.220672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.959362 (E_RNA) where: Base-Base interactions energy: -905.754 where: short stacking energy: -384.726 Base-Backbone interact. energy: 0.826 local terms energy: -389.031547 where: bonds (distance) C4'-P energy: -61.606 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -119.942 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1273.473664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.473664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.697977 (E_RNA) where: Base-Base interactions energy: -897.541 where: short stacking energy: -376.929 Base-Backbone interact. energy: -0.161 local terms energy: -376.996025 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -113.195 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1199.780949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.780949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.317831 (E_RNA) where: Base-Base interactions energy: -848.636 where: short stacking energy: -361.179 Base-Backbone interact. energy: -1.681 local terms energy: -350.001386 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -109.884 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1158.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.966683 (E_RNA) where: Base-Base interactions energy: -797.684 where: short stacking energy: -343.700 Base-Backbone interact. energy: -2.032 local terms energy: -360.250795 where: bonds (distance) C4'-P energy: -64.573 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -98.548 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1162.508736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.508736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.171694 (E_RNA) where: Base-Base interactions energy: -812.157 where: short stacking energy: -350.063 Base-Backbone interact. energy: -0.992 local terms energy: -350.022492 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -108.105 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1121.667023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.667023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.635120 (E_RNA) where: Base-Base interactions energy: -792.185 where: short stacking energy: -330.706 Base-Backbone interact. energy: -1.976 local terms energy: -328.474524 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -100.621 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: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -968.066862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.066862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.106879 (E_RNA) where: Base-Base interactions energy: -691.508 where: short stacking energy: -286.757 Base-Backbone interact. energy: -0.947 local terms energy: -278.651982 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -983.809468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.809468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.617070 (E_RNA) where: Base-Base interactions energy: -690.621 where: short stacking energy: -301.499 Base-Backbone interact. energy: -2.159 local terms energy: -296.836839 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -948.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.577496 (E_RNA) where: Base-Base interactions energy: -665.080 where: short stacking energy: -264.314 Base-Backbone interact. energy: 0.931 local terms energy: -287.429188 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1328.074829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.074829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.033893 (E_RNA) where: Base-Base interactions energy: -923.329 where: short stacking energy: -389.991 Base-Backbone interact. energy: -1.090 local terms energy: -404.614835 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -83.085 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -116.490 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1288.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.153558 (E_RNA) where: Base-Base interactions energy: -909.892 where: short stacking energy: -389.557 Base-Backbone interact. energy: -1.185 local terms energy: -378.077426 where: bonds (distance) C4'-P energy: -66.095 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -77.243 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -116.585 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1279.396507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.396507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.989692 (E_RNA) where: Base-Base interactions energy: -889.920 where: short stacking energy: -381.602 Base-Backbone interact. energy: -0.930 local terms energy: -389.139518 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -80.494 flat angles P-C4'-P energy: -64.479 tors. eta vs tors. theta energy: -119.155 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1205.213097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.213097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.818157 (E_RNA) where: Base-Base interactions energy: -849.704 where: short stacking energy: -347.207 Base-Backbone interact. energy: -1.543 local terms energy: -354.571341 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -77.514 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -99.956 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1172.414250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.414250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.202199 (E_RNA) where: Base-Base interactions energy: -812.923 where: short stacking energy: -355.293 Base-Backbone interact. energy: -1.724 local terms energy: -358.555747 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -107.614 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1108.875058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.875058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.019531 (E_RNA) where: Base-Base interactions energy: -766.339 where: short stacking energy: -317.951 Base-Backbone interact. energy: -0.903 local terms energy: -343.777571 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -94.936 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1108.912943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.912943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.412243 (E_RNA) where: Base-Base interactions energy: -781.471 where: short stacking energy: -323.669 Base-Backbone interact. energy: 1.614 local terms energy: -329.555521 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -102.274 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -965.106464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.106464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.844185 (E_RNA) where: Base-Base interactions energy: -686.206 where: short stacking energy: -289.368 Base-Backbone interact. energy: -2.425 local terms energy: -281.213108 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -80.367 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: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -934.280547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.280547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.559107 (E_RNA) where: Base-Base interactions energy: -659.630 where: short stacking energy: -276.547 Base-Backbone interact. energy: -1.299 local terms energy: -283.630428 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 10.279 (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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -938.027725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.027725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.139179 (E_RNA) where: Base-Base interactions energy: -660.986 where: short stacking energy: -272.739 Base-Backbone interact. energy: -3.823 local terms energy: -278.330083 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -65.020 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1328.754120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.512032 (E_RNA) where: Base-Base interactions energy: -926.453 where: short stacking energy: -390.920 Base-Backbone interact. energy: 0.565 local terms energy: -403.624769 where: bonds (distance) C4'-P energy: -71.802 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -114.310 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1287.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.211698 (E_RNA) where: Base-Base interactions energy: -900.444 where: short stacking energy: -375.398 Base-Backbone interact. energy: -0.529 local terms energy: -387.238869 where: bonds (distance) C4'-P energy: -69.260 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -115.827 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1255.673629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.673629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.898640 (E_RNA) where: Base-Base interactions energy: -870.128 where: short stacking energy: -353.300 Base-Backbone interact. energy: 1.058 local terms energy: -387.828591 where: bonds (distance) C4'-P energy: -80.528 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -110.866 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1201.550131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.550131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.853206 (E_RNA) where: Base-Base interactions energy: -865.528 where: short stacking energy: -349.218 Base-Backbone interact. energy: -1.634 local terms energy: -334.691212 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -107.753 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1179.287114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.287114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.057024 (E_RNA) where: Base-Base interactions energy: -807.792 where: short stacking energy: -338.692 Base-Backbone interact. energy: 0.475 local terms energy: -372.740356 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -99.155 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1160.778162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.778162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.642274 (E_RNA) where: Base-Base interactions energy: -819.751 where: short stacking energy: -329.897 Base-Backbone interact. energy: -2.835 local terms energy: -339.055656 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -99.982 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1134.683812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.683812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.066597 (E_RNA) where: Base-Base interactions energy: -809.892 where: short stacking energy: -343.640 Base-Backbone interact. energy: 0.300 local terms energy: -326.473800 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -68.678 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -105.470 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -944.410662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.313374 (E_RNA) where: Base-Base interactions energy: -648.441 where: short stacking energy: -266.459 Base-Backbone interact. energy: -1.895 local terms energy: -298.977220 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -70.452 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -976.966574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.966574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.017565 (E_RNA) where: Base-Base interactions energy: -686.863 where: short stacking energy: -286.235 Base-Backbone interact. energy: 0.476 local terms energy: -294.631192 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -79.286 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -918.125851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.125851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.411332 (E_RNA) where: Base-Base interactions energy: -639.002 where: short stacking energy: -263.608 Base-Backbone interact. energy: 0.322 local terms energy: -288.730801 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -80.511 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1310.457346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.457346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.970160 (E_RNA) where: Base-Base interactions energy: -923.107 where: short stacking energy: -390.139 Base-Backbone interact. energy: -4.476 local terms energy: -383.387785 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -71.021 flat angles C4'-P-C4' energy: -73.844 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -112.453 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1308.326901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.239207 (E_RNA) where: Base-Base interactions energy: -931.717 where: short stacking energy: -388.176 Base-Backbone interact. energy: 0.038 local terms energy: -377.559788 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -83.732 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -115.977 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1255.662753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.662753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.071005 (E_RNA) where: Base-Base interactions energy: -879.646 where: short stacking energy: -368.657 Base-Backbone interact. energy: -0.480 local terms energy: -375.945203 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -117.038 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1205.715560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.715560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.748681 (E_RNA) where: Base-Base interactions energy: -847.588 where: short stacking energy: -360.823 Base-Backbone interact. energy: -1.136 local terms energy: -358.024733 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -115.265 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1158.595260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.595260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.225537 (E_RNA) where: Base-Base interactions energy: -797.711 where: short stacking energy: -338.509 Base-Backbone interact. energy: -0.775 local terms energy: -360.739664 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -114.308 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1159.294619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.294619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.248826 (E_RNA) where: Base-Base interactions energy: -805.036 where: short stacking energy: -356.942 Base-Backbone interact. energy: 1.189 local terms energy: -356.401573 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1140.810890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.558013 (E_RNA) where: Base-Base interactions energy: -810.144 where: short stacking energy: -363.401 Base-Backbone interact. energy: 3.228 local terms energy: -334.642356 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -112.830 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1012.835729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.835729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.084437 (E_RNA) where: Base-Base interactions energy: -705.726 where: short stacking energy: -292.668 Base-Backbone interact. energy: 1.432 local terms energy: -313.790252 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -68.283 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -78.044 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -951.367827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.367827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.586896 (E_RNA) where: Base-Base interactions energy: -664.670 where: short stacking energy: -279.375 Base-Backbone interact. energy: 0.190 local terms energy: -297.106523 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -73.828 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -894.481627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.481627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.133025 (E_RNA) where: Base-Base interactions energy: -625.119 where: short stacking energy: -258.885 Base-Backbone interact. energy: 2.772 local terms energy: -274.786229 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1311.201474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.201474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.008802 (E_RNA) where: Base-Base interactions energy: -921.918 where: short stacking energy: -385.873 Base-Backbone interact. energy: 0.734 local terms energy: -390.825114 where: bonds (distance) C4'-P energy: -66.351 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -79.701 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -118.618 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1289.097173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.097173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.426798 (E_RNA) where: Base-Base interactions energy: -913.868 where: short stacking energy: -379.204 Base-Backbone interact. energy: -0.608 local terms energy: -374.950805 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -108.601 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1278.329096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.329096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.796688 (E_RNA) where: Base-Base interactions energy: -904.695 where: short stacking energy: -375.310 Base-Backbone interact. energy: -2.350 local terms energy: -371.752271 where: bonds (distance) C4'-P energy: -79.298 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -56.304 tors. eta vs tors. theta energy: -110.177 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1207.477162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.477162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.183293 (E_RNA) where: Base-Base interactions energy: -852.277 where: short stacking energy: -382.411 Base-Backbone interact. energy: 1.289 local terms energy: -357.195835 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -112.830 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1169.153882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.153882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.067722 (E_RNA) where: Base-Base interactions energy: -814.793 where: short stacking energy: -352.865 Base-Backbone interact. energy: 1.309 local terms energy: -356.584478 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -106.488 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1148.731491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.731491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.260012 (E_RNA) where: Base-Base interactions energy: -804.373 where: short stacking energy: -350.296 Base-Backbone interact. energy: -0.303 local terms energy: -345.584340 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -111.686 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1142.150051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.150051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.006562 (E_RNA) where: Base-Base interactions energy: -794.283 where: short stacking energy: -343.143 Base-Backbone interact. energy: -0.975 local terms energy: -347.748080 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -97.814 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -979.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.084563 (E_RNA) where: Base-Base interactions energy: -688.060 where: short stacking energy: -283.782 Base-Backbone interact. energy: -1.123 local terms energy: -293.901323 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -70.138 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -950.847315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.847315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.294136 (E_RNA) where: Base-Base interactions energy: -663.741 where: short stacking energy: -268.607 Base-Backbone interact. energy: -0.565 local terms energy: -289.988534 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -79.330 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -900.574336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.574336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.729012 (E_RNA) where: Base-Base interactions energy: -627.942 where: short stacking energy: -268.744 Base-Backbone interact. energy: -1.308 local terms energy: -277.479260 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -82.521 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1299.239487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.239487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.632442 (E_RNA) where: Base-Base interactions energy: -912.238 where: short stacking energy: -383.815 Base-Backbone interact. energy: -0.938 local terms energy: -386.456882 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -73.731 flat angles C4'-P-C4' energy: -76.925 flat angles P-C4'-P energy: -61.054 tors. eta vs tors. theta energy: -111.569 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1313.824476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.824476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.542449 (E_RNA) where: Base-Base interactions energy: -907.995 where: short stacking energy: -390.062 Base-Backbone interact. energy: -0.315 local terms energy: -406.232068 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -118.794 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1274.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.557597 (E_RNA) where: Base-Base interactions energy: -895.433 where: short stacking energy: -378.345 Base-Backbone interact. energy: -1.139 local terms energy: -377.985503 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -82.598 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -113.690 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1188.874644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.874644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.309157 (E_RNA) where: Base-Base interactions energy: -823.000 where: short stacking energy: -352.374 Base-Backbone interact. energy: 0.235 local terms energy: -366.544075 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -74.777 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -105.846 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1155.606740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.695151 (E_RNA) where: Base-Base interactions energy: -785.971 where: short stacking energy: -340.290 Base-Backbone interact. energy: 0.988 local terms energy: -371.712123 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -107.196 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1132.948953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.948953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.847464 (E_RNA) where: Base-Base interactions energy: -805.597 where: short stacking energy: -353.433 Base-Backbone interact. energy: 0.184 local terms energy: -328.434561 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -108.066 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1108.744999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.744999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.416442 (E_RNA) where: Base-Base interactions energy: -784.701 where: short stacking energy: -334.372 Base-Backbone interact. energy: -0.142 local terms energy: -326.573527 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -99.389 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -996.699454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.699454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.955870 (E_RNA) where: Base-Base interactions energy: -687.208 where: short stacking energy: -292.812 Base-Backbone interact. energy: -1.691 local terms energy: -313.057282 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -993.213674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.213674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.902626 (E_RNA) where: Base-Base interactions energy: -713.083 where: short stacking energy: -291.384 Base-Backbone interact. energy: -0.504 local terms energy: -281.316146 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -910.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.857203 (E_RNA) where: Base-Base interactions energy: -619.746 where: short stacking energy: -251.315 Base-Backbone interact. energy: 2.260 local terms energy: -302.371948 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -63.077 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 9.774 (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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1314.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.572647 (E_RNA) where: Base-Base interactions energy: -918.938 where: short stacking energy: -373.771 Base-Backbone interact. energy: -0.820 local terms energy: -394.814462 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -75.013 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -60.559 tors. eta vs tors. theta energy: -110.423 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1302.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.610984 (E_RNA) where: Base-Base interactions energy: -927.845 where: short stacking energy: -381.587 Base-Backbone interact. energy: -1.088 local terms energy: -373.678280 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -112.244 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1280.529844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.529844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.696677 (E_RNA) where: Base-Base interactions energy: -898.474 where: short stacking energy: -379.164 Base-Backbone interact. energy: 0.243 local terms energy: -383.466062 where: bonds (distance) C4'-P energy: -71.497 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -83.920 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -104.983 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1200.231368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.231368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.676083 (E_RNA) where: Base-Base interactions energy: -857.735 where: short stacking energy: -359.624 Base-Backbone interact. energy: -1.729 local terms energy: -341.212734 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -70.056 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -104.437 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1174.439430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.601149 (E_RNA) where: Base-Base interactions energy: -809.642 where: short stacking energy: -344.601 Base-Backbone interact. energy: -2.403 local terms energy: -363.556337 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -53.413 tors. eta vs tors. theta energy: -105.819 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1146.062214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.062214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.995575 (E_RNA) where: Base-Base interactions energy: -805.562 where: short stacking energy: -342.079 Base-Backbone interact. energy: -0.830 local terms energy: -342.603355 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -99.820 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1107.613721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.613721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.154405 (E_RNA) where: Base-Base interactions energy: -770.564 where: short stacking energy: -332.366 Base-Backbone interact. energy: -0.214 local terms energy: -338.376016 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -96.802 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1004.945188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.945188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.571498 (E_RNA) where: Base-Base interactions energy: -718.527 where: short stacking energy: -295.503 Base-Backbone interact. energy: 5.250 local terms energy: -294.294671 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1023.766511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.766511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.658019 (E_RNA) where: Base-Base interactions energy: -720.015 where: short stacking energy: -298.715 Base-Backbone interact. energy: 3.649 local terms energy: -308.291523 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -48.956 tors. eta vs tors. theta energy: -91.489 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -908.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.542508 (E_RNA) where: Base-Base interactions energy: -663.676 where: short stacking energy: -281.026 Base-Backbone interact. energy: 2.351 local terms energy: -251.217883 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1307.893446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.893446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.854610 (E_RNA) where: Base-Base interactions energy: -903.680 where: short stacking energy: -381.462 Base-Backbone interact. energy: -1.764 local terms energy: -403.410013 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -86.007 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -106.218 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1311.470626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.470626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.177655 (E_RNA) where: Base-Base interactions energy: -917.871 where: short stacking energy: -374.487 Base-Backbone interact. energy: -1.715 local terms energy: -392.591849 where: bonds (distance) C4'-P energy: -69.350 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -78.384 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -119.224 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1260.177523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.177523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.467758 (E_RNA) where: Base-Base interactions energy: -893.898 where: short stacking energy: -384.724 Base-Backbone interact. energy: -0.554 local terms energy: -367.014983 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -115.518 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1194.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.452222 (E_RNA) where: Base-Base interactions energy: -830.327 where: short stacking energy: -349.347 Base-Backbone interact. energy: -2.915 local terms energy: -362.210241 where: bonds (distance) C4'-P energy: -70.886 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -81.170 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -103.722 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1178.622360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.745738 (E_RNA) where: Base-Base interactions energy: -831.188 where: short stacking energy: -341.595 Base-Backbone interact. energy: 1.328 local terms energy: -349.886297 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -100.530 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1155.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.289252 (E_RNA) where: Base-Base interactions energy: -810.612 where: short stacking energy: -363.976 Base-Backbone interact. energy: 2.137 local terms energy: -349.814211 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -104.304 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1100.503052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.503052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.660470 (E_RNA) where: Base-Base interactions energy: -780.938 where: short stacking energy: -333.240 Base-Backbone interact. energy: 0.632 local terms energy: -321.354196 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -72.054 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -93.882 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1018.843487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.843487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.646352 (E_RNA) where: Base-Base interactions energy: -712.670 where: short stacking energy: -301.526 Base-Backbone interact. energy: -0.995 local terms energy: -305.981286 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -961.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.286949 (E_RNA) where: Base-Base interactions energy: -672.088 where: short stacking energy: -272.523 Base-Backbone interact. energy: -0.744 local terms energy: -293.454424 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -77.857 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -925.947753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.947753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.607013 (E_RNA) where: Base-Base interactions energy: -655.718 where: short stacking energy: -277.364 Base-Backbone interact. energy: -2.341 local terms energy: -274.548186 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1316.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.655008 (E_RNA) where: Base-Base interactions energy: -920.576 where: short stacking energy: -391.010 Base-Backbone interact. energy: -0.291 local terms energy: -395.788225 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -71.194 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -113.884 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1283.677221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.677221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.059799 (E_RNA) where: Base-Base interactions energy: -910.585 where: short stacking energy: -382.520 Base-Backbone interact. energy: -0.161 local terms energy: -373.313562 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -75.528 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -114.555 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1282.842859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.842859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.513130 (E_RNA) where: Base-Base interactions energy: -905.867 where: short stacking energy: -374.333 Base-Backbone interact. energy: -2.164 local terms energy: -375.481708 where: bonds (distance) C4'-P energy: -73.219 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -71.598 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1212.377054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.377054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.504555 (E_RNA) where: Base-Base interactions energy: -852.940 where: short stacking energy: -359.842 Base-Backbone interact. energy: 0.051 local terms energy: -360.616203 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -110.310 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1163.297965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.297965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.136941 (E_RNA) where: Base-Base interactions energy: -815.213 where: short stacking energy: -354.081 Base-Backbone interact. energy: -0.219 local terms energy: -348.705115 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -107.592 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1117.643082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.643082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.515783 (E_RNA) where: Base-Base interactions energy: -791.158 where: short stacking energy: -342.910 Base-Backbone interact. energy: -0.488 local terms energy: -326.869828 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -95.920 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1119.079728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.079728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.688838 (E_RNA) where: Base-Base interactions energy: -780.761 where: short stacking energy: -327.360 Base-Backbone interact. energy: -1.001 local terms energy: -338.927105 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -76.669 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -99.398 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1024.474768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.474768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.148238 (E_RNA) where: Base-Base interactions energy: -722.054 where: short stacking energy: -321.933 Base-Backbone interact. energy: -0.991 local terms energy: -303.103144 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -91.115 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -962.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.382236 (E_RNA) where: Base-Base interactions energy: -673.861 where: short stacking energy: -286.752 Base-Backbone interact. energy: -2.205 local terms energy: -289.315935 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -65.402 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -885.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.446006 (E_RNA) where: Base-Base interactions energy: -617.625 where: short stacking energy: -249.853 Base-Backbone interact. energy: -1.051 local terms energy: -274.770049 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1310.904195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.904195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.697041 (E_RNA) where: Base-Base interactions energy: -917.980 where: short stacking energy: -372.146 Base-Backbone interact. energy: -1.234 local terms energy: -392.482669 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -61.578 tors. eta vs tors. theta energy: -108.064 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1314.848122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.352494 (E_RNA) where: Base-Base interactions energy: -926.317 where: short stacking energy: -390.847 Base-Backbone interact. energy: -1.068 local terms energy: -387.967968 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -119.121 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1272.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.309509 (E_RNA) where: Base-Base interactions energy: -891.615 where: short stacking energy: -382.187 Base-Backbone interact. energy: 0.762 local terms energy: -382.456758 where: bonds (distance) C4'-P energy: -69.117 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -58.192 tors. eta vs tors. theta energy: -114.813 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1198.229186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.229186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.088658 (E_RNA) where: Base-Base interactions energy: -848.212 where: short stacking energy: -352.761 Base-Backbone interact. energy: -2.690 local terms energy: -348.186328 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -101.455 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1166.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.507872 (E_RNA) where: Base-Base interactions energy: -826.620 where: short stacking energy: -342.254 Base-Backbone interact. energy: 0.312 local terms energy: -341.199713 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -83.046 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -104.173 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1130.672032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.672032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.990187 (E_RNA) where: Base-Base interactions energy: -786.549 where: short stacking energy: -331.891 Base-Backbone interact. energy: -1.094 local terms energy: -345.346655 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -99.746 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1089.383155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.383155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.987608 (E_RNA) where: Base-Base interactions energy: -753.737 where: short stacking energy: -316.656 Base-Backbone interact. energy: -0.729 local terms energy: -336.520818 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -73.050 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -90.602 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1031.848916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.848916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.682447 (E_RNA) where: Base-Base interactions energy: -712.920 where: short stacking energy: -292.845 Base-Backbone interact. energy: -0.999 local terms energy: -320.762967 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -86.566 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -984.614013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.614013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.017472 (E_RNA) where: Base-Base interactions energy: -705.683 where: short stacking energy: -294.840 Base-Backbone interact. energy: -1.561 local terms energy: -285.773052 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: 8.403 (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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -902.737110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.737110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.662984 (E_RNA) where: Base-Base interactions energy: -636.308 where: short stacking energy: -257.315 Base-Backbone interact. energy: -0.989 local terms energy: -271.365410 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -66.776 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1322.570070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.570070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.478950 (E_RNA) where: Base-Base interactions energy: -931.419 where: short stacking energy: -391.231 Base-Backbone interact. energy: -1.963 local terms energy: -390.097291 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -83.679 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -114.823 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1286.734709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.734709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.841199 (E_RNA) where: Base-Base interactions energy: -901.681 where: short stacking energy: -373.817 Base-Backbone interact. energy: 0.490 local terms energy: -386.650200 where: bonds (distance) C4'-P energy: -70.500 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -112.656 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1260.308958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.308958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.909208 (E_RNA) where: Base-Base interactions energy: -875.980 where: short stacking energy: -370.505 Base-Backbone interact. energy: -1.305 local terms energy: -383.623993 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -116.359 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1191.313537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.313537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.271630 (E_RNA) where: Base-Base interactions energy: -838.982 where: short stacking energy: -359.305 Base-Backbone interact. energy: -1.517 local terms energy: -351.772572 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -102.932 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1170.832517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.832517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.967737 (E_RNA) where: Base-Base interactions energy: -812.242 where: short stacking energy: -333.509 Base-Backbone interact. energy: -0.873 local terms energy: -358.852396 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -79.415 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -106.629 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1147.364551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.364551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.233830 (E_RNA) where: Base-Base interactions energy: -784.598 where: short stacking energy: -319.099 Base-Backbone interact. energy: -0.876 local terms energy: -362.758921 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -99.314 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1048.145936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.145936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.212974 (E_RNA) where: Base-Base interactions energy: -743.783 where: short stacking energy: -295.995 Base-Backbone interact. energy: 0.621 local terms energy: -308.050924 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -81.232 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1075.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.577198 (E_RNA) where: Base-Base interactions energy: -755.431 where: short stacking energy: -316.405 Base-Backbone interact. energy: 0.939 local terms energy: -322.085175 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -96.118 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -999.760033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.760033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.799045 (E_RNA) where: Base-Base interactions energy: -711.644 where: short stacking energy: -305.642 Base-Backbone interact. energy: 1.575 local terms energy: -290.730296 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -86.461 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -904.700474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.700474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.446751 (E_RNA) where: Base-Base interactions energy: -619.463 where: short stacking energy: -261.683 Base-Backbone interact. energy: -1.074 local terms energy: -293.909502 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1330.720550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.720550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.183861 (E_RNA) where: Base-Base interactions energy: -938.222 where: short stacking energy: -392.932 Base-Backbone interact. energy: 0.551 local terms energy: -393.513153 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -120.413 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1273.863906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.863906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.781569 (E_RNA) where: Base-Base interactions energy: -892.593 where: short stacking energy: -374.165 Base-Backbone interact. energy: -2.778 local terms energy: -379.410175 where: bonds (distance) C4'-P energy: -66.920 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -108.952 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1280.234796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.234796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.857768 (E_RNA) where: Base-Base interactions energy: -913.934 where: short stacking energy: -380.318 Base-Backbone interact. energy: -2.512 local terms energy: -364.411492 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -113.530 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1198.847600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.847600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.910499 (E_RNA) where: Base-Base interactions energy: -828.259 where: short stacking energy: -367.583 Base-Backbone interact. energy: -0.179 local terms energy: -371.473114 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -86.988 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -112.268 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1145.589125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.589125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.952691 (E_RNA) where: Base-Base interactions energy: -802.180 where: short stacking energy: -351.299 Base-Backbone interact. energy: 2.676 local terms energy: -347.448412 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -79.767 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -94.170 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1125.058060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.058060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.136179 (E_RNA) where: Base-Base interactions energy: -779.926 where: short stacking energy: -336.322 Base-Backbone interact. energy: -0.942 local terms energy: -345.268107 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -98.095 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1054.623394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.623394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.504918 (E_RNA) where: Base-Base interactions energy: -735.625 where: short stacking energy: -299.607 Base-Backbone interact. energy: 2.111 local terms energy: -323.990393 where: bonds (distance) C4'-P energy: -62.871 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -90.754 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1060.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.873810 (E_RNA) where: Base-Base interactions energy: -756.480 where: short stacking energy: -322.583 Base-Backbone interact. energy: 0.762 local terms energy: -306.156014 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -84.116 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -997.789641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.071000 (E_RNA) where: Base-Base interactions energy: -692.945 where: short stacking energy: -285.222 Base-Backbone interact. energy: -2.064 local terms energy: -304.061579 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -901.995328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.995328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.796497 (E_RNA) where: Base-Base interactions energy: -639.792 where: short stacking energy: -254.945 Base-Backbone interact. energy: -0.628 local terms energy: -268.376613 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1298.574409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.574409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.931294 (E_RNA) where: Base-Base interactions energy: -917.424 where: short stacking energy: -379.367 Base-Backbone interact. energy: 0.837 local terms energy: -382.343566 where: bonds (distance) C4'-P energy: -70.471 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -78.385 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -109.779 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1285.534639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.534639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.662985 (E_RNA) where: Base-Base interactions energy: -907.981 where: short stacking energy: -376.450 Base-Backbone interact. energy: -1.433 local terms energy: -377.248615 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -123.001 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1279.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.281511 (E_RNA) where: Base-Base interactions energy: -895.846 where: short stacking energy: -372.062 Base-Backbone interact. energy: 0.052 local terms energy: -384.487999 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1209.206866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.206866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.332820 (E_RNA) where: Base-Base interactions energy: -838.994 where: short stacking energy: -345.729 Base-Backbone interact. energy: 0.067 local terms energy: -371.405243 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -59.645 tors. eta vs tors. theta energy: -109.080 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1166.776954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.776954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.146211 (E_RNA) where: Base-Base interactions energy: -829.915 where: short stacking energy: -354.024 Base-Backbone interact. energy: -0.886 local terms energy: -336.345173 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -75.723 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1171.716079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.716079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.470842 (E_RNA) where: Base-Base interactions energy: -830.620 where: short stacking energy: -355.099 Base-Backbone interact. energy: -0.222 local terms energy: -341.628977 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -48.350 tors. eta vs tors. theta energy: -110.888 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1099.223770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.223770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.444170 (E_RNA) where: Base-Base interactions energy: -781.059 where: short stacking energy: -333.966 Base-Backbone interact. energy: -0.144 local terms energy: -321.241050 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -105.583 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -988.102352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.102352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.246895 (E_RNA) where: Base-Base interactions energy: -696.056 where: short stacking energy: -299.658 Base-Backbone interact. energy: 1.287 local terms energy: -298.477944 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -908.277508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.277508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.842480 (E_RNA) where: Base-Base interactions energy: -635.253 where: short stacking energy: -260.160 Base-Backbone interact. energy: -0.837 local terms energy: -274.752006 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -67.974 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -971.120588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.120588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.951321 (E_RNA) where: Base-Base interactions energy: -684.819 where: short stacking energy: -262.661 Base-Backbone interact. energy: -0.469 local terms energy: -287.663612 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1336.097011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.097011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.485858 (E_RNA) where: Base-Base interactions energy: -925.043 where: short stacking energy: -389.549 Base-Backbone interact. energy: -0.418 local terms energy: -411.025123 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -61.833 tors. eta vs tors. theta energy: -111.742 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1302.726963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.726963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.253314 (E_RNA) where: Base-Base interactions energy: -908.087 where: short stacking energy: -377.859 Base-Backbone interact. energy: -1.022 local terms energy: -394.143944 where: bonds (distance) C4'-P energy: -75.652 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -112.933 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1267.098809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.098809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.325973 (E_RNA) where: Base-Base interactions energy: -906.353 where: short stacking energy: -382.714 Base-Backbone interact. energy: 2.900 local terms energy: -363.873190 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -68.759 flat angles C4'-P-C4' energy: -72.269 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1205.365886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.365886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.676511 (E_RNA) where: Base-Base interactions energy: -838.285 where: short stacking energy: -355.106 Base-Backbone interact. energy: -0.412 local terms energy: -367.979137 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -111.631 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1171.942136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.942136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.730063 (E_RNA) where: Base-Base interactions energy: -813.431 where: short stacking energy: -349.180 Base-Backbone interact. energy: -0.485 local terms energy: -358.813601 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -107.009 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1171.377984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.377984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.412535 (E_RNA) where: Base-Base interactions energy: -820.669 where: short stacking energy: -333.681 Base-Backbone interact. energy: 1.034 local terms energy: -352.776792 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -76.165 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -101.279 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1051.265567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.265567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.113285 (E_RNA) where: Base-Base interactions energy: -715.902 where: short stacking energy: -320.539 Base-Backbone interact. energy: -0.696 local terms energy: -336.515601 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -90.824 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -982.118758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.118758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.311188 (E_RNA) where: Base-Base interactions energy: -684.892 where: short stacking energy: -284.319 Base-Backbone interact. energy: -2.341 local terms energy: -297.078551 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -77.658 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -892.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.309694 (E_RNA) where: Base-Base interactions energy: -632.485 where: short stacking energy: -247.851 Base-Backbone interact. energy: -1.885 local terms energy: -265.939520 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -64.231 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -952.432309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.432309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.655695 (E_RNA) where: Base-Base interactions energy: -673.483 where: short stacking energy: -285.676 Base-Backbone interact. energy: 0.941 local terms energy: -283.113327 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -82.225 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1322.928776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.928776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.414517 (E_RNA) where: Base-Base interactions energy: -931.518 where: short stacking energy: -377.488 Base-Backbone interact. energy: -0.761 local terms energy: -391.135830 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -114.629 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1292.793244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.695642 (E_RNA) where: Base-Base interactions energy: -904.457 where: short stacking energy: -391.512 Base-Backbone interact. energy: -2.122 local terms energy: -388.116802 where: bonds (distance) C4'-P energy: -64.715 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -60.170 tors. eta vs tors. theta energy: -116.636 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1274.368634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.368634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.696727 (E_RNA) where: Base-Base interactions energy: -914.255 where: short stacking energy: -379.879 Base-Backbone interact. energy: 3.404 local terms energy: -363.846062 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -112.275 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1188.823536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.823536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.641234 (E_RNA) where: Base-Base interactions energy: -836.331 where: short stacking energy: -353.426 Base-Backbone interact. energy: -1.564 local terms energy: -351.746025 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -71.870 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -107.955 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1168.602468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.602468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.359373 (E_RNA) where: Base-Base interactions energy: -810.088 where: short stacking energy: -359.616 Base-Backbone interact. energy: -2.366 local terms energy: -356.904608 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -106.325 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1138.374336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.374336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.779427 (E_RNA) where: Base-Base interactions energy: -789.103 where: short stacking energy: -347.452 Base-Backbone interact. energy: 1.746 local terms energy: -352.422551 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -73.952 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -107.251 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1081.496559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.496559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.827673 (E_RNA) where: Base-Base interactions energy: -739.170 where: short stacking energy: -319.891 Base-Backbone interact. energy: 0.774 local terms energy: -344.431971 where: bonds (distance) C4'-P energy: -64.677 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -100.252 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -979.729754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.729754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.451001 (E_RNA) where: Base-Base interactions energy: -679.061 where: short stacking energy: -280.759 Base-Backbone interact. energy: 2.940 local terms energy: -309.330068 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -76.958 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1014.509995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.509995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.592592 (E_RNA) where: Base-Base interactions energy: -713.672 where: short stacking energy: -283.297 Base-Backbone interact. energy: -2.050 local terms energy: -300.870589 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -88.848 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: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -876.177007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.177007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.487565 (E_RNA) where: Base-Base interactions energy: -611.454 where: short stacking energy: -244.972 Base-Backbone interact. energy: 2.685 local terms energy: -271.718016 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -56.015 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: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1330.613253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.613253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.759458 (E_RNA) where: Base-Base interactions energy: -915.147 where: short stacking energy: -396.255 Base-Backbone interact. energy: -1.697 local terms energy: -414.915729 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -73.526 flat angles C4'-P-C4' energy: -87.952 flat angles P-C4'-P energy: -60.286 tors. eta vs tors. theta energy: -121.266 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1293.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.936192 (E_RNA) where: Base-Base interactions energy: -910.689 where: short stacking energy: -375.966 Base-Backbone interact. energy: -0.045 local terms energy: -383.201755 where: bonds (distance) C4'-P energy: -68.315 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -115.151 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1271.042254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.042254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.576633 (E_RNA) where: Base-Base interactions energy: -897.658 where: short stacking energy: -376.916 Base-Backbone interact. energy: -1.680 local terms energy: -372.238597 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -116.519 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1205.097705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.097705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.850111 (E_RNA) where: Base-Base interactions energy: -844.794 where: short stacking energy: -358.164 Base-Backbone interact. energy: -0.792 local terms energy: -360.264529 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -107.630 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1160.553433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.745098 (E_RNA) where: Base-Base interactions energy: -830.661 where: short stacking energy: -350.049 Base-Backbone interact. energy: -0.397 local terms energy: -330.687047 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -107.000 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1163.630484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.630484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.097625 (E_RNA) where: Base-Base interactions energy: -809.729 where: short stacking energy: -349.113 Base-Backbone interact. energy: 0.609 local terms energy: -354.977948 where: bonds (distance) C4'-P energy: -73.224 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1075.381752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.381752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.060088 (E_RNA) where: Base-Base interactions energy: -750.941 where: short stacking energy: -326.899 Base-Backbone interact. energy: -1.079 local terms energy: -324.039542 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -97.323 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1018.283482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.283482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.789797 (E_RNA) where: Base-Base interactions energy: -720.069 where: short stacking energy: -304.095 Base-Backbone interact. energy: -0.771 local terms energy: -298.949803 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -75.897 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -975.453785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.453785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.462678 (E_RNA) where: Base-Base interactions energy: -663.593 where: short stacking energy: -280.888 Base-Backbone interact. energy: -1.149 local terms energy: -314.720672 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -88.762 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -876.261510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.261510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.239108 (E_RNA) where: Base-Base interactions energy: -597.462 where: short stacking energy: -242.145 Base-Backbone interact. energy: 2.818 local terms energy: -283.595554 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -61.955 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1320.090744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.651322 (E_RNA) where: Base-Base interactions energy: -916.127 where: short stacking energy: -394.497 Base-Backbone interact. energy: -1.381 local terms energy: -403.142615 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -72.906 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -120.412 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1291.056942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.056942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.713519 (E_RNA) where: Base-Base interactions energy: -902.170 where: short stacking energy: -369.307 Base-Backbone interact. energy: -0.617 local terms energy: -388.925703 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -112.832 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1298.581314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.581314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.326034 (E_RNA) where: Base-Base interactions energy: -913.109 where: short stacking energy: -379.569 Base-Backbone interact. energy: -1.052 local terms energy: -385.164807 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -114.566 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1211.763197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.292663 (E_RNA) where: Base-Base interactions energy: -852.158 where: short stacking energy: -365.460 Base-Backbone interact. energy: -0.637 local terms energy: -359.497334 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -110.746 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1175.074363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.074363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.687582 (E_RNA) where: Base-Base interactions energy: -814.441 where: short stacking energy: -354.109 Base-Backbone interact. energy: -1.079 local terms energy: -360.166889 where: bonds (distance) C4'-P energy: -65.786 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -60.020 tors. eta vs tors. theta energy: -100.739 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1168.885936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.885936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.407704 (E_RNA) where: Base-Base interactions energy: -812.525 where: short stacking energy: -356.852 Base-Backbone interact. energy: -0.202 local terms energy: -356.679807 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -111.875 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1076.987645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.987645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.097284 (E_RNA) where: Base-Base interactions energy: -752.719 where: short stacking energy: -327.529 Base-Backbone interact. energy: -1.599 local terms energy: -323.779271 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1047.524812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.524812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.656676 (E_RNA) where: Base-Base interactions energy: -756.147 where: short stacking energy: -291.047 Base-Backbone interact. energy: -0.001 local terms energy: -294.508677 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -70.143 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -83.362 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -975.652887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.652887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.077247 (E_RNA) where: Base-Base interactions energy: -672.272 where: short stacking energy: -274.224 Base-Backbone interact. energy: 0.374 local terms energy: -308.179394 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -81.797 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -893.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.169082 (E_RNA) where: Base-Base interactions energy: -628.980 where: short stacking energy: -254.339 Base-Backbone interact. energy: 1.781 local terms energy: -271.969635 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1321.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.615392 (E_RNA) where: Base-Base interactions energy: -936.862 where: short stacking energy: -387.795 Base-Backbone interact. energy: -0.473 local terms energy: -384.280585 where: bonds (distance) C4'-P energy: -74.122 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -114.939 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1304.663808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.663808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.407401 (E_RNA) where: Base-Base interactions energy: -910.094 where: short stacking energy: -381.518 Base-Backbone interact. energy: -1.009 local terms energy: -394.303689 where: bonds (distance) C4'-P energy: -70.670 bonds (distance) P-C4' energy: -76.479 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -53.607 tors. eta vs tors. theta energy: -113.433 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1264.166507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.166507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.783925 (E_RNA) where: Base-Base interactions energy: -889.491 where: short stacking energy: -371.068 Base-Backbone interact. energy: 0.344 local terms energy: -375.636942 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -84.633 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -119.274 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1214.204414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.204414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.760692 (E_RNA) where: Base-Base interactions energy: -846.586 where: short stacking energy: -354.245 Base-Backbone interact. energy: -0.850 local terms energy: -367.324260 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -78.985 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -110.371 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1182.165177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.165177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.300846 (E_RNA) where: Base-Base interactions energy: -823.918 where: short stacking energy: -346.872 Base-Backbone interact. energy: 3.457 local terms energy: -362.839161 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -103.767 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1131.764328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.764328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.921692 (E_RNA) where: Base-Base interactions energy: -783.263 where: short stacking energy: -334.609 Base-Backbone interact. energy: -0.679 local terms energy: -348.979442 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -100.221 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1060.934698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.934698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.655613 (E_RNA) where: Base-Base interactions energy: -748.342 where: short stacking energy: -305.953 Base-Backbone interact. energy: -1.612 local terms energy: -312.701922 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -88.824 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1023.611647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.611647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.087164 (E_RNA) where: Base-Base interactions energy: -723.329 where: short stacking energy: -289.653 Base-Backbone interact. energy: -1.692 local terms energy: -300.065814 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -87.861 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -976.298869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.298869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.911252 (E_RNA) where: Base-Base interactions energy: -700.677 where: short stacking energy: -282.944 Base-Backbone interact. energy: -2.071 local terms energy: -278.163675 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -73.699 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -895.245681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.245681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.086327 (E_RNA) where: Base-Base interactions energy: -621.354 where: short stacking energy: -259.668 Base-Backbone interact. energy: 0.110 local terms energy: -283.841730 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1306.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.484069 (E_RNA) where: Base-Base interactions energy: -914.279 where: short stacking energy: -384.027 Base-Backbone interact. energy: -1.941 local terms energy: -391.264317 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -76.108 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -117.818 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1307.324152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.324152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.114177 (E_RNA) where: Base-Base interactions energy: -914.372 where: short stacking energy: -374.738 Base-Backbone interact. energy: -0.511 local terms energy: -393.231293 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -58.228 tors. eta vs tors. theta energy: -114.828 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1271.824510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.824510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.658477 (E_RNA) where: Base-Base interactions energy: -890.481 where: short stacking energy: -379.034 Base-Backbone interact. energy: 1.761 local terms energy: -383.938536 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -82.921 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -111.105 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1204.490149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.490149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.964545 (E_RNA) where: Base-Base interactions energy: -838.112 where: short stacking energy: -347.003 Base-Backbone interact. energy: -0.974 local terms energy: -365.878622 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -106.124 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1182.336545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.666673 (E_RNA) where: Base-Base interactions energy: -821.286 where: short stacking energy: -343.233 Base-Backbone interact. energy: -0.533 local terms energy: -360.847545 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -79.409 flat angles P-C4'-P energy: -58.582 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1163.179801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.179801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.120875 (E_RNA) where: Base-Base interactions energy: -818.022 where: short stacking energy: -355.631 Base-Backbone interact. energy: -0.458 local terms energy: -345.641470 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -105.298 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1046.711860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.711860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.189291 (E_RNA) where: Base-Base interactions energy: -735.831 where: short stacking energy: -301.712 Base-Backbone interact. energy: -1.292 local terms energy: -311.065537 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -77.795 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1031.493672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.493672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.900908 (E_RNA) where: Base-Base interactions energy: -721.362 where: short stacking energy: -303.965 Base-Backbone interact. energy: -1.690 local terms energy: -308.849290 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -90.096 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -965.408434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.408434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.524797 (E_RNA) where: Base-Base interactions energy: -685.028 where: short stacking energy: -281.355 Base-Backbone interact. energy: -0.580 local terms energy: -283.916707 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -941.353686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.353686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.552080 (E_RNA) where: Base-Base interactions energy: -660.829 where: short stacking energy: -270.779 Base-Backbone interact. energy: -2.034 local terms energy: -283.689147 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1328.212613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.212613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.699651 (E_RNA) where: Base-Base interactions energy: -934.277 where: short stacking energy: -398.525 Base-Backbone interact. energy: -0.889 local terms energy: -393.533544 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -124.078 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1305.105441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.105441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.399247 (E_RNA) where: Base-Base interactions energy: -910.631 where: short stacking energy: -376.397 Base-Backbone interact. energy: -1.122 local terms energy: -394.646709 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -64.656 tors. eta vs tors. theta energy: -114.487 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1283.362071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.362071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.976227 (E_RNA) where: Base-Base interactions energy: -904.727 where: short stacking energy: -398.225 Base-Backbone interact. energy: -0.948 local terms energy: -378.301049 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -80.749 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -114.794 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1194.523494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.523494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.950964 (E_RNA) where: Base-Base interactions energy: -825.441 where: short stacking energy: -352.583 Base-Backbone interact. energy: -1.893 local terms energy: -367.616380 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -107.935 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1186.597683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.597683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.968498 (E_RNA) where: Base-Base interactions energy: -832.575 where: short stacking energy: -328.601 Base-Backbone interact. energy: -1.581 local terms energy: -353.812956 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -51.464 tors. eta vs tors. theta energy: -107.386 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1144.800454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.800454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.758019 (E_RNA) where: Base-Base interactions energy: -800.731 where: short stacking energy: -334.288 Base-Backbone interact. energy: 1.445 local terms energy: -346.472255 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -73.557 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -105.840 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1067.057140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.057140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.377748 (E_RNA) where: Base-Base interactions energy: -742.902 where: short stacking energy: -310.046 Base-Backbone interact. energy: -0.508 local terms energy: -324.968159 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -982.292936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.292936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.034095 (E_RNA) where: Base-Base interactions energy: -683.656 where: short stacking energy: -277.617 Base-Backbone interact. energy: -0.462 local terms energy: -301.915792 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -68.443 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1016.487814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.487814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.144747 (E_RNA) where: Base-Base interactions energy: -702.239 where: short stacking energy: -304.315 Base-Backbone interact. energy: -0.759 local terms energy: -318.146686 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -865.721135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.721135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.830287 (E_RNA) where: Base-Base interactions energy: -609.394 where: short stacking energy: -251.372 Base-Backbone interact. energy: -1.887 local terms energy: -260.548635 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1322.285936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.285936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.686213 (E_RNA) where: Base-Base interactions energy: -932.336 where: short stacking energy: -389.495 Base-Backbone interact. energy: -1.073 local terms energy: -390.277658 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -66.088 tors. eta vs tors. theta energy: -118.172 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1289.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.109506 (E_RNA) where: Base-Base interactions energy: -915.663 where: short stacking energy: -383.576 Base-Backbone interact. energy: -0.370 local terms energy: -374.076069 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -84.132 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -116.087 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1270.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.463784 (E_RNA) where: Base-Base interactions energy: -885.499 where: short stacking energy: -362.121 Base-Backbone interact. energy: 1.415 local terms energy: -387.379199 where: bonds (distance) C4'-P energy: -72.079 bonds (distance) P-C4' energy: -73.577 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -116.450 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1203.701761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.701761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.304227 (E_RNA) where: Base-Base interactions energy: -831.434 where: short stacking energy: -362.868 Base-Backbone interact. energy: -0.729 local terms energy: -372.141251 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -113.632 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1192.385402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.385402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.077444 (E_RNA) where: Base-Base interactions energy: -829.311 where: short stacking energy: -357.010 Base-Backbone interact. energy: 0.672 local terms energy: -365.438697 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -111.996 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1142.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.119610 (E_RNA) where: Base-Base interactions energy: -785.315 where: short stacking energy: -341.592 Base-Backbone interact. energy: -1.417 local terms energy: -356.386718 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -105.304 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1074.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.881748 (E_RNA) where: Base-Base interactions energy: -762.846 where: short stacking energy: -317.683 Base-Backbone interact. energy: -0.565 local terms energy: -312.471405 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1014.931856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.931856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.944005 (E_RNA) where: Base-Base interactions energy: -718.686 where: short stacking energy: -292.121 Base-Backbone interact. energy: -0.269 local terms energy: -299.988909 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -87.338 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1037.060820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.060820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.581432 (E_RNA) where: Base-Base interactions energy: -733.611 where: short stacking energy: -310.092 Base-Backbone interact. energy: 1.335 local terms energy: -306.305213 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -872.792457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.792457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.883864 (E_RNA) where: Base-Base interactions energy: -617.073 where: short stacking energy: -248.484 Base-Backbone interact. energy: 1.149 local terms energy: -259.959644 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1338.066613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.681159 (E_RNA) where: Base-Base interactions energy: -944.215 where: short stacking energy: -378.956 Base-Backbone interact. energy: -1.649 local terms energy: -392.817691 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -84.447 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -114.247 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1285.108281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.108281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.818465 (E_RNA) where: Base-Base interactions energy: -912.857 where: short stacking energy: -390.479 Base-Backbone interact. energy: -0.557 local terms energy: -372.405137 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -117.707 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1275.185868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.185868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.438454 (E_RNA) where: Base-Base interactions energy: -905.301 where: short stacking energy: -374.210 Base-Backbone interact. energy: -1.171 local terms energy: -368.966180 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -106.351 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1198.293334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.293334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.964974 (E_RNA) where: Base-Base interactions energy: -836.573 where: short stacking energy: -364.476 Base-Backbone interact. energy: -1.321 local terms energy: -361.070824 where: bonds (distance) C4'-P energy: -70.056 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -107.852 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1195.012774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.012774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.927969 (E_RNA) where: Base-Base interactions energy: -817.049 where: short stacking energy: -350.992 Base-Backbone interact. energy: -0.051 local terms energy: -378.828244 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -78.092 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -112.657 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1141.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.339630 (E_RNA) where: Base-Base interactions energy: -792.567 where: short stacking energy: -327.899 Base-Backbone interact. energy: 0.428 local terms energy: -350.200895 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -98.666 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1071.166360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.166360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.708210 (E_RNA) where: Base-Base interactions energy: -751.116 where: short stacking energy: -313.531 Base-Backbone interact. energy: -1.648 local terms energy: -318.944338 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -96.862 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1095.966536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.966536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.991114 (E_RNA) where: Base-Base interactions energy: -767.364 where: short stacking energy: -330.277 Base-Backbone interact. energy: 0.310 local terms energy: -329.936974 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -966.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.903885 (E_RNA) where: Base-Base interactions energy: -676.924 where: short stacking energy: -277.010 Base-Backbone interact. energy: -1.342 local terms energy: -291.637473 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -80.407 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -888.399099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.399099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.195856 (E_RNA) where: Base-Base interactions energy: -614.001 where: short stacking energy: -254.329 Base-Backbone interact. energy: -2.420 local terms energy: -277.775230 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1326.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.958384 (E_RNA) where: Base-Base interactions energy: -942.531 where: short stacking energy: -404.131 Base-Backbone interact. energy: -1.459 local terms energy: -382.968174 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -74.774 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -121.039 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1295.963628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.963628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.630180 (E_RNA) where: Base-Base interactions energy: -919.266 where: short stacking energy: -380.206 Base-Backbone interact. energy: 1.035 local terms energy: -378.399668 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -70.493 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -110.084 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1274.910303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.910303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.414833 (E_RNA) where: Base-Base interactions energy: -910.161 where: short stacking energy: -372.387 Base-Backbone interact. energy: 0.180 local terms energy: -365.433814 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -76.490 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -108.631 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1185.081283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.081283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.576770 (E_RNA) where: Base-Base interactions energy: -836.266 where: short stacking energy: -366.927 Base-Backbone interact. energy: -1.508 local terms energy: -347.802331 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -108.955 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1163.677440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.677440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.324772 (E_RNA) where: Base-Base interactions energy: -811.048 where: short stacking energy: -341.170 Base-Backbone interact. energy: -0.053 local terms energy: -355.224028 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -56.004 tors. eta vs tors. theta energy: -102.279 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1170.975981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.975981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.569734 (E_RNA) where: Base-Base interactions energy: -818.311 where: short stacking energy: -359.301 Base-Backbone interact. energy: -0.572 local terms energy: -353.686172 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -110.456 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1112.407326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.407326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.118395 (E_RNA) where: Base-Base interactions energy: -763.694 where: short stacking energy: -342.535 Base-Backbone interact. energy: 2.509 local terms energy: -351.933125 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -102.989 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1009.680897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.680897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.259112 (E_RNA) where: Base-Base interactions energy: -712.434 where: short stacking energy: -293.580 Base-Backbone interact. energy: -0.650 local terms energy: -297.175251 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -73.417 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -938.903597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.903597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.918196 (E_RNA) where: Base-Base interactions energy: -644.802 where: short stacking energy: -272.340 Base-Backbone interact. energy: 6.833 local terms energy: -305.949858 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -70.023 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -897.825343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.825343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.870033 (E_RNA) where: Base-Base interactions energy: -633.429 where: short stacking energy: -258.462 Base-Backbone interact. energy: -1.283 local terms energy: -269.158236 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1334.830255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.830255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.680625 (E_RNA) where: Base-Base interactions energy: -933.989 where: short stacking energy: -409.075 Base-Backbone interact. energy: -1.245 local terms energy: -400.446864 where: bonds (distance) C4'-P energy: -77.712 bonds (distance) P-C4' energy: -66.169 flat angles C4'-P-C4' energy: -83.675 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -119.888 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1312.829499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.829499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.054236 (E_RNA) where: Base-Base interactions energy: -932.166 where: short stacking energy: -395.308 Base-Backbone interact. energy: -0.442 local terms energy: -381.446140 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -60.109 tors. eta vs tors. theta energy: -116.349 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1283.571519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.571519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.381678 (E_RNA) where: Base-Base interactions energy: -904.612 where: short stacking energy: -363.220 Base-Backbone interact. energy: -0.563 local terms energy: -379.206335 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -111.053 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1189.189265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.189265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.951348 (E_RNA) where: Base-Base interactions energy: -812.314 where: short stacking energy: -336.768 Base-Backbone interact. energy: -1.448 local terms energy: -376.189346 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -58.162 tors. eta vs tors. theta energy: -104.104 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1166.016762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.016762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.643599 (E_RNA) where: Base-Base interactions energy: -810.837 where: short stacking energy: -351.486 Base-Backbone interact. energy: -0.293 local terms energy: -355.514141 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -105.125 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1145.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.061500 (E_RNA) where: Base-Base interactions energy: -804.762 where: short stacking energy: -340.074 Base-Backbone interact. energy: -0.123 local terms energy: -341.175924 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -108.132 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1110.600599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.600599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.851884 (E_RNA) where: Base-Base interactions energy: -784.268 where: short stacking energy: -343.244 Base-Backbone interact. energy: -1.025 local terms energy: -326.558476 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -100.786 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1002.395516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.395516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.970938 (E_RNA) where: Base-Base interactions energy: -698.959 where: short stacking energy: -282.860 Base-Backbone interact. energy: -1.585 local terms energy: -303.427379 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -64.954 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1005.850783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.850783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.949654 (E_RNA) where: Base-Base interactions energy: -712.027 where: short stacking energy: -299.445 Base-Backbone interact. energy: -1.261 local terms energy: -293.662593 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -89.890 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -886.461088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.461088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.103315 (E_RNA) where: Base-Base interactions energy: -648.526 where: short stacking energy: -270.703 Base-Backbone interact. energy: -1.087 local terms energy: -248.490644 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1334.273298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.273298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.904254 (E_RNA) where: Base-Base interactions energy: -937.067 where: short stacking energy: -385.668 Base-Backbone interact. energy: -1.246 local terms energy: -396.590663 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -74.549 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -113.107 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1291.815493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.815493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.826462 (E_RNA) where: Base-Base interactions energy: -900.351 where: short stacking energy: -384.643 Base-Backbone interact. energy: 0.196 local terms energy: -392.670939 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -115.863 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1296.726874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.726874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.295588 (E_RNA) where: Base-Base interactions energy: -908.157 where: short stacking energy: -369.000 Base-Backbone interact. energy: 1.696 local terms energy: -390.835400 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -61.979 tors. eta vs tors. theta energy: -114.609 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1167.232825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.232825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.242239 (E_RNA) where: Base-Base interactions energy: -815.594 where: short stacking energy: -346.988 Base-Backbone interact. energy: -1.107 local terms energy: -352.541435 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -98.986 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1161.047861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.997667 (E_RNA) where: Base-Base interactions energy: -820.990 where: short stacking energy: -345.196 Base-Backbone interact. energy: -0.813 local terms energy: -340.195003 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -74.911 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -98.625 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1107.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.004071 (E_RNA) where: Base-Base interactions energy: -776.738 where: short stacking energy: -342.479 Base-Backbone interact. energy: -0.334 local terms energy: -331.932163 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -92.505 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1117.438539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.618418 (E_RNA) where: Base-Base interactions energy: -777.321 where: short stacking energy: -338.053 Base-Backbone interact. energy: 0.529 local terms energy: -341.826399 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -103.775 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -991.356241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.356241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.629180 (E_RNA) where: Base-Base interactions energy: -696.163 where: short stacking energy: -292.616 Base-Backbone interact. energy: -1.184 local terms energy: -297.282237 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1031.149882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.149882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.634999 (E_RNA) where: Base-Base interactions energy: -722.181 where: short stacking energy: -305.388 Base-Backbone interact. energy: -0.047 local terms energy: -309.407365 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -930.948328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.948328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.610371 (E_RNA) where: Base-Base interactions energy: -663.102 where: short stacking energy: -283.301 Base-Backbone interact. energy: -2.509 local terms energy: -273.999381 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -75.660 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1319.160472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.160472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.295256 (E_RNA) where: Base-Base interactions energy: -925.298 where: short stacking energy: -384.236 Base-Backbone interact. energy: -0.540 local terms energy: -394.457165 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -81.062 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -120.783 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1303.443914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.443914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.414038 (E_RNA) where: Base-Base interactions energy: -920.806 where: short stacking energy: -377.936 Base-Backbone interact. energy: -0.612 local terms energy: -382.996892 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -71.231 flat angles C4'-P-C4' energy: -76.428 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -122.060 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1258.525249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.525249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.460618 (E_RNA) where: Base-Base interactions energy: -894.964 where: short stacking energy: -380.537 Base-Backbone interact. energy: 2.947 local terms energy: -367.443456 where: bonds (distance) C4'-P energy: -61.495 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -117.359 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: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1198.108094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.108094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.097673 (E_RNA) where: Base-Base interactions energy: -840.486 where: short stacking energy: -351.345 Base-Backbone interact. energy: -0.443 local terms energy: -358.169487 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -107.602 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1149.408787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.408787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.154077 (E_RNA) where: Base-Base interactions energy: -794.803 where: short stacking energy: -329.578 Base-Backbone interact. energy: 0.654 local terms energy: -356.005029 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -77.915 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -103.886 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1121.444898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.444898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.683336 (E_RNA) where: Base-Base interactions energy: -786.554 where: short stacking energy: -323.520 Base-Backbone interact. energy: -0.884 local terms energy: -335.245188 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -98.620 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1078.085975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.085975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.368096 (E_RNA) where: Base-Base interactions energy: -770.966 where: short stacking energy: -307.573 Base-Backbone interact. energy: -1.142 local terms energy: -308.260323 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -88.853 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1034.221950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.221950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.382134 (E_RNA) where: Base-Base interactions energy: -704.978 where: short stacking energy: -287.331 Base-Backbone interact. energy: -1.289 local terms energy: -329.114710 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -84.683 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1014.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.951493 (E_RNA) where: Base-Base interactions energy: -721.206 where: short stacking energy: -290.565 Base-Backbone interact. energy: 4.745 local terms energy: -302.491098 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -888.971433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.971433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.519893 (E_RNA) where: Base-Base interactions energy: -644.534 where: short stacking energy: -265.310 Base-Backbone interact. energy: -0.682 local terms energy: -252.304480 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1324.467226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.467226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.028458 (E_RNA) where: Base-Base interactions energy: -929.806 where: short stacking energy: -391.515 Base-Backbone interact. energy: -1.529 local terms energy: -393.693335 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -122.406 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1293.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.834963 (E_RNA) where: Base-Base interactions energy: -903.599 where: short stacking energy: -372.278 Base-Backbone interact. energy: -1.008 local terms energy: -389.227564 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -89.927 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -114.510 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1260.030024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.030024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.502573 (E_RNA) where: Base-Base interactions energy: -882.214 where: short stacking energy: -371.363 Base-Backbone interact. energy: -0.755 local terms energy: -377.533948 where: bonds (distance) C4'-P energy: -71.052 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -77.449 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -112.879 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1199.681617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.681617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.872745 (E_RNA) where: Base-Base interactions energy: -848.943 where: short stacking energy: -365.334 Base-Backbone interact. energy: 6.611 local terms energy: -359.540557 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -109.902 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1114.510089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.510089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.758041 (E_RNA) where: Base-Base interactions energy: -776.902 where: short stacking energy: -325.852 Base-Backbone interact. energy: -0.768 local terms energy: -338.087219 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -92.659 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1118.679648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.679648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.957332 (E_RNA) where: Base-Base interactions energy: -780.906 where: short stacking energy: -338.688 Base-Backbone interact. energy: -1.294 local terms energy: -338.757251 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 2.278 (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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1120.871966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.871966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.569361 (E_RNA) where: Base-Base interactions energy: -774.743 where: short stacking energy: -337.160 Base-Backbone interact. energy: -0.850 local terms energy: -345.976403 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -107.730 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: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1039.049931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.049931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.832789 (E_RNA) where: Base-Base interactions energy: -724.598 where: short stacking energy: -303.059 Base-Backbone interact. energy: -0.026 local terms energy: -316.209104 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -93.262 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -977.924627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.924627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.062891 (E_RNA) where: Base-Base interactions energy: -678.714 where: short stacking energy: -278.603 Base-Backbone interact. energy: -0.867 local terms energy: -299.481416 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -79.815 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -930.123167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.123167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.204748 (E_RNA) where: Base-Base interactions energy: -625.672 where: short stacking energy: -263.988 Base-Backbone interact. energy: -0.407 local terms energy: -310.125421 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: 6.082 (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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1309.942453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.942453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.664873 (E_RNA) where: Base-Base interactions energy: -945.145 where: short stacking energy: -389.243 Base-Backbone interact. energy: -0.666 local terms energy: -364.854328 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -78.673 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -111.052 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1284.128513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.128513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.684445 (E_RNA) where: Base-Base interactions energy: -905.384 where: short stacking energy: -378.659 Base-Backbone interact. energy: -0.149 local terms energy: -379.150928 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -79.780 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -119.127 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1256.759793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.759793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.246866 (E_RNA) where: Base-Base interactions energy: -898.246 where: short stacking energy: -366.770 Base-Backbone interact. energy: -0.082 local terms energy: -358.918631 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -111.876 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1183.247037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.649177 (E_RNA) where: Base-Base interactions energy: -828.991 where: short stacking energy: -349.846 Base-Backbone interact. energy: -0.913 local terms energy: -357.745118 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -58.405 tors. eta vs tors. theta energy: -102.687 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1159.986982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.986982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.939194 (E_RNA) where: Base-Base interactions energy: -794.929 where: short stacking energy: -341.277 Base-Backbone interact. energy: -0.441 local terms energy: -365.569404 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -77.584 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -104.863 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1154.244993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.244993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.462388 (E_RNA) where: Base-Base interactions energy: -818.168 where: short stacking energy: -336.784 Base-Backbone interact. energy: 0.532 local terms energy: -337.826761 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -76.813 flat angles C4'-P-C4' energy: -76.101 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -97.238 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1143.350777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.350777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.308330 (E_RNA) where: Base-Base interactions energy: -796.380 where: short stacking energy: -343.810 Base-Backbone interact. energy: -1.339 local terms energy: -346.589995 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -104.240 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1038.117363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.117363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.222036 (E_RNA) where: Base-Base interactions energy: -708.825 where: short stacking energy: -297.200 Base-Backbone interact. energy: -0.232 local terms energy: -330.164818 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -93.350 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -964.856398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.856398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.058190 (E_RNA) where: Base-Base interactions energy: -677.217 where: short stacking energy: -278.840 Base-Backbone interact. energy: -1.417 local terms energy: -289.423992 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -887.536553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.536553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.996043 (E_RNA) where: Base-Base interactions energy: -647.803 where: short stacking energy: -262.919 Base-Backbone interact. energy: -1.350 local terms energy: -247.842612 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1320.628603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.628603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.107908 (E_RNA) where: Base-Base interactions energy: -928.050 where: short stacking energy: -388.234 Base-Backbone interact. energy: 0.047 local terms energy: -393.104894 where: bonds (distance) C4'-P energy: -66.225 bonds (distance) P-C4' energy: -76.722 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -58.634 tors. eta vs tors. theta energy: -114.644 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1284.829654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.829654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.252004 (E_RNA) where: Base-Base interactions energy: -896.622 where: short stacking energy: -385.699 Base-Backbone interact. energy: -0.618 local terms energy: -388.011945 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -66.963 flat angles C4'-P-C4' energy: -83.841 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -115.741 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1280.424646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.424646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.822416 (E_RNA) where: Base-Base interactions energy: -915.133 where: short stacking energy: -372.530 Base-Backbone interact. energy: 1.095 local terms energy: -366.784521 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -106.705 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1183.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.002631 (E_RNA) where: Base-Base interactions energy: -815.270 where: short stacking energy: -354.988 Base-Backbone interact. energy: -1.566 local terms energy: -371.166952 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -68.997 flat angles C4'-P-C4' energy: -78.393 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -104.854 Dist. restrs. and SS energy: 4.985 (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: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1180.678547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.678547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.449649 (E_RNA) where: Base-Base interactions energy: -845.469 where: short stacking energy: -365.630 Base-Backbone interact. energy: -0.958 local terms energy: -335.022358 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -97.839 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1111.182087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.182087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.073904 (E_RNA) where: Base-Base interactions energy: -793.545 where: short stacking energy: -342.323 Base-Backbone interact. energy: -1.247 local terms energy: -317.282266 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -97.673 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1128.634625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.634625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.700108 (E_RNA) where: Base-Base interactions energy: -802.318 where: short stacking energy: -342.157 Base-Backbone interact. energy: 0.018 local terms energy: -327.399978 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -100.285 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1033.266786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.266786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.271806 (E_RNA) where: Base-Base interactions energy: -722.690 where: short stacking energy: -304.222 Base-Backbone interact. energy: -0.519 local terms energy: -311.062552 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -974.765909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.765909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.276926 (E_RNA) where: Base-Base interactions energy: -664.776 where: short stacking energy: -273.918 Base-Backbone interact. energy: 0.280 local terms energy: -314.781452 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -887.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.756126 (E_RNA) where: Base-Base interactions energy: -632.939 where: short stacking energy: -247.311 Base-Backbone interact. energy: -0.037 local terms energy: -261.780196 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1330.326911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.326911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.709546 (E_RNA) where: Base-Base interactions energy: -940.654 where: short stacking energy: -379.195 Base-Backbone interact. energy: -2.279 local terms energy: -387.776710 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -113.645 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1295.646003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.646003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.349384 (E_RNA) where: Base-Base interactions energy: -923.701 where: short stacking energy: -385.102 Base-Backbone interact. energy: 1.943 local terms energy: -374.591724 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -107.670 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1255.838043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.838043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.468809 (E_RNA) where: Base-Base interactions energy: -883.608 where: short stacking energy: -376.508 Base-Backbone interact. energy: -0.573 local terms energy: -372.287983 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -116.767 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1207.407193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.407193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.138899 (E_RNA) where: Base-Base interactions energy: -845.083 where: short stacking energy: -364.773 Base-Backbone interact. energy: -1.152 local terms energy: -362.903602 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -100.415 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1177.678479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.678479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.299445 (E_RNA) where: Base-Base interactions energy: -825.969 where: short stacking energy: -349.911 Base-Backbone interact. energy: -0.989 local terms energy: -351.341613 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -56.925 tors. eta vs tors. theta energy: -103.078 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1146.078633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.190721 (E_RNA) where: Base-Base interactions energy: -803.776 where: short stacking energy: -338.825 Base-Backbone interact. energy: -0.559 local terms energy: -342.855521 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -101.523 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1116.543486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.543486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.481680 (E_RNA) where: Base-Base interactions energy: -788.696 where: short stacking energy: -338.008 Base-Backbone interact. energy: -0.845 local terms energy: -328.941597 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -73.323 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -101.236 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1074.544716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.544716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.738835 (E_RNA) where: Base-Base interactions energy: -726.319 where: short stacking energy: -315.672 Base-Backbone interact. energy: 1.317 local terms energy: -350.736370 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -102.687 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -927.396800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.396800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.694362 (E_RNA) where: Base-Base interactions energy: -665.987 where: short stacking energy: -274.342 Base-Backbone interact. energy: -0.539 local terms energy: -264.168116 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 3.298 (S_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: 475 Temperature: 1.350000 Total energy: -918.210445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.210445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.419872 (E_RNA) where: Base-Base interactions energy: -642.318 where: short stacking energy: -257.940 Base-Backbone interact. energy: 2.743 local terms energy: -289.845461 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 11.209 (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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1328.307569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.307569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.843258 (E_RNA) where: Base-Base interactions energy: -950.845 where: short stacking energy: -384.076 Base-Backbone interact. energy: -1.659 local terms energy: -376.339718 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -113.780 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1275.627912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.627912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.045679 (E_RNA) where: Base-Base interactions energy: -899.377 where: short stacking energy: -362.472 Base-Backbone interact. energy: -0.737 local terms energy: -375.931390 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -108.819 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1244.140480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.140480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.632993 (E_RNA) where: Base-Base interactions energy: -879.315 where: short stacking energy: -348.537 Base-Backbone interact. energy: -1.131 local terms energy: -364.187413 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -70.629 flat angles C4'-P-C4' energy: -75.669 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -105.951 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1186.693023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.693023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.156154 (E_RNA) where: Base-Base interactions energy: -807.845 where: short stacking energy: -359.534 Base-Backbone interact. energy: -0.077 local terms energy: -379.234830 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -107.540 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1180.116251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.116251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.306650 (E_RNA) where: Base-Base interactions energy: -817.676 where: short stacking energy: -344.967 Base-Backbone interact. energy: -0.165 local terms energy: -363.465561 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -78.557 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -108.447 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1175.799031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.799031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.081708 (E_RNA) where: Base-Base interactions energy: -849.797 where: short stacking energy: -366.197 Base-Backbone interact. energy: 0.654 local terms energy: -327.939000 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -75.637 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -109.568 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1095.456121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.456121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.340437 (E_RNA) where: Base-Base interactions energy: -767.820 where: short stacking energy: -316.594 Base-Backbone interact. energy: -1.411 local terms energy: -327.109990 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -91.362 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1040.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.773579 (E_RNA) where: Base-Base interactions energy: -717.781 where: short stacking energy: -304.943 Base-Backbone interact. energy: -0.795 local terms energy: -323.196752 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -87.318 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -966.145787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.145787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.834964 (E_RNA) where: Base-Base interactions energy: -671.895 where: short stacking energy: -286.558 Base-Backbone interact. energy: -1.674 local terms energy: -301.265039 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -53.742 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -927.569990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.569990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.807348 (E_RNA) where: Base-Base interactions energy: -652.420 where: short stacking energy: -284.808 Base-Backbone interact. energy: -2.184 local terms energy: -278.202937 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1329.927723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.927723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.610276 (E_RNA) where: Base-Base interactions energy: -930.696 where: short stacking energy: -393.124 Base-Backbone interact. energy: -0.020 local terms energy: -399.893818 where: bonds (distance) C4'-P energy: -76.804 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -119.390 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1291.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.599738 (E_RNA) where: Base-Base interactions energy: -921.638 where: short stacking energy: -389.262 Base-Backbone interact. energy: -0.804 local terms energy: -370.157028 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -82.137 flat angles P-C4'-P energy: -51.818 tors. eta vs tors. theta energy: -112.371 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1243.883673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.883673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.928065 (E_RNA) where: Base-Base interactions energy: -876.888 where: short stacking energy: -354.942 Base-Backbone interact. energy: -1.451 local terms energy: -365.588922 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -103.713 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1197.724641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.724641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.516936 (E_RNA) where: Base-Base interactions energy: -850.662 where: short stacking energy: -370.768 Base-Backbone interact. energy: -0.541 local terms energy: -347.313969 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -72.480 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -109.717 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1162.165931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.165931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.783952 (E_RNA) where: Base-Base interactions energy: -825.028 where: short stacking energy: -364.162 Base-Backbone interact. energy: -0.165 local terms energy: -338.590960 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -50.824 tors. eta vs tors. theta energy: -103.360 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1157.157595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.157595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.694850 (E_RNA) where: Base-Base interactions energy: -823.810 where: short stacking energy: -353.553 Base-Backbone interact. energy: -1.198 local terms energy: -333.686849 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1091.421966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.421966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.398533 (E_RNA) where: Base-Base interactions energy: -763.611 where: short stacking energy: -347.443 Base-Backbone interact. energy: -1.442 local terms energy: -327.345776 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -68.254 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -100.448 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1038.297074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.297074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.900225 (E_RNA) where: Base-Base interactions energy: -717.966 where: short stacking energy: -288.582 Base-Backbone interact. energy: -0.637 local terms energy: -321.296956 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -69.274 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -82.316 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -958.831963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.831963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.699529 (E_RNA) where: Base-Base interactions energy: -659.096 where: short stacking energy: -278.437 Base-Backbone interact. energy: 0.784 local terms energy: -311.387332 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -91.765 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -907.404471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.404471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.180911 (E_RNA) where: Base-Base interactions energy: -634.232 where: short stacking energy: -262.884 Base-Backbone interact. energy: -0.195 local terms energy: -282.753777 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1332.163020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.163020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.659114 (E_RNA) where: Base-Base interactions energy: -926.511 where: short stacking energy: -390.736 Base-Backbone interact. energy: -1.918 local terms energy: -404.230130 where: bonds (distance) C4'-P energy: -69.729 bonds (distance) P-C4' energy: -77.017 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -120.019 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1287.422908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.422908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.013836 (E_RNA) where: Base-Base interactions energy: -906.186 where: short stacking energy: -384.051 Base-Backbone interact. energy: -0.322 local terms energy: -381.505507 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -61.278 tors. eta vs tors. theta energy: -110.078 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1246.409272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.409272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.492122 (E_RNA) where: Base-Base interactions energy: -867.899 where: short stacking energy: -365.041 Base-Backbone interact. energy: -0.665 local terms energy: -378.928490 where: bonds (distance) C4'-P energy: -73.896 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -104.419 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1206.208242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.208242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.905808 (E_RNA) where: Base-Base interactions energy: -833.363 where: short stacking energy: -362.173 Base-Backbone interact. energy: -0.929 local terms energy: -372.613238 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -108.252 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1207.414669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.414669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.713693 (E_RNA) where: Base-Base interactions energy: -847.933 where: short stacking energy: -358.748 Base-Backbone interact. energy: -1.122 local terms energy: -359.658045 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -110.312 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1130.976741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.976741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.729094 (E_RNA) where: Base-Base interactions energy: -801.156 where: short stacking energy: -336.927 Base-Backbone interact. energy: -1.932 local terms energy: -329.641300 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -102.794 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1055.833624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.950906 (E_RNA) where: Base-Base interactions energy: -744.123 where: short stacking energy: -314.251 Base-Backbone interact. energy: 0.727 local terms energy: -314.555627 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -93.429 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1087.257928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.257928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.854729 (E_RNA) where: Base-Base interactions energy: -755.087 where: short stacking energy: -310.872 Base-Backbone interact. energy: -0.962 local terms energy: -331.805916 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -94.994 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -955.194709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.194709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.404575 (E_RNA) where: Base-Base interactions energy: -689.150 where: short stacking energy: -275.755 Base-Backbone interact. energy: -0.471 local terms energy: -267.782786 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -68.112 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -961.047539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.047539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.507744 (E_RNA) where: Base-Base interactions energy: -660.766 where: short stacking energy: -274.857 Base-Backbone interact. energy: 0.943 local terms energy: -305.684883 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -83.985 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1324.468804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.468804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.034589 (E_RNA) where: Base-Base interactions energy: -935.434 where: short stacking energy: -392.206 Base-Backbone interact. energy: -1.464 local terms energy: -388.136378 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -49.481 tors. eta vs tors. theta energy: -121.067 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1294.305412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.305412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.039381 (E_RNA) where: Base-Base interactions energy: -909.147 where: short stacking energy: -375.496 Base-Backbone interact. energy: -0.216 local terms energy: -385.676557 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -76.834 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -112.340 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1281.122035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.122035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.536698 (E_RNA) where: Base-Base interactions energy: -918.332 where: short stacking energy: -385.682 Base-Backbone interact. energy: -0.242 local terms energy: -362.962358 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -114.366 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1247.960704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.960704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.913960 (E_RNA) where: Base-Base interactions energy: -893.945 where: short stacking energy: -363.457 Base-Backbone interact. energy: -1.707 local terms energy: -353.261479 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -79.437 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -104.784 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1168.798263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.798263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.395968 (E_RNA) where: Base-Base interactions energy: -803.710 where: short stacking energy: -334.701 Base-Backbone interact. energy: -1.058 local terms energy: -364.628614 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -73.522 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -105.697 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1099.978874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.978874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.615343 (E_RNA) where: Base-Base interactions energy: -778.347 where: short stacking energy: -324.026 Base-Backbone interact. energy: -1.104 local terms energy: -321.164276 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -77.392 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -96.137 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1048.824987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.824987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.568772 (E_RNA) where: Base-Base interactions energy: -732.568 where: short stacking energy: -309.496 Base-Backbone interact. energy: 0.991 local terms energy: -317.991338 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -86.153 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1046.794050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.190968 (E_RNA) where: Base-Base interactions energy: -743.608 where: short stacking energy: -303.727 Base-Backbone interact. energy: -0.884 local terms energy: -304.699212 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -90.314 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -939.567818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.567818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.687146 (E_RNA) where: Base-Base interactions energy: -658.486 where: short stacking energy: -270.839 Base-Backbone interact. energy: 2.449 local terms energy: -289.649282 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -79.055 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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -921.121928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.121928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.006111 (E_RNA) where: Base-Base interactions energy: -634.263 where: short stacking energy: -270.147 Base-Backbone interact. energy: -1.840 local terms energy: -289.903407 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: 4.884 (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: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1322.735738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.735738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.085444 (E_RNA) where: Base-Base interactions energy: -937.609 where: short stacking energy: -392.279 Base-Backbone interact. energy: -0.885 local terms energy: -384.591791 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -113.794 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1315.983083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.983083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.119918 (E_RNA) where: Base-Base interactions energy: -925.711 where: short stacking energy: -393.507 Base-Backbone interact. energy: -0.519 local terms energy: -389.890093 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -113.928 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1271.785370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.785370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.617909 (E_RNA) where: Base-Base interactions energy: -906.366 where: short stacking energy: -376.619 Base-Backbone interact. energy: -0.502 local terms energy: -365.750048 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -114.273 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1236.191017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.191017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.544361 (E_RNA) where: Base-Base interactions energy: -868.090 where: short stacking energy: -352.750 Base-Backbone interact. energy: 0.619 local terms energy: -369.072860 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -106.882 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1150.285503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.285503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.180389 (E_RNA) where: Base-Base interactions energy: -801.620 where: short stacking energy: -332.640 Base-Backbone interact. energy: -2.042 local terms energy: -347.519125 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -101.842 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1111.133951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.133951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.187767 (E_RNA) where: Base-Base interactions energy: -755.851 where: short stacking energy: -315.223 Base-Backbone interact. energy: -0.935 local terms energy: -355.401938 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -73.801 flat angles C4'-P-C4' energy: -71.368 flat angles P-C4'-P energy: -57.716 tors. eta vs tors. theta energy: -95.079 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1060.922374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.922374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.187216 (E_RNA) where: Base-Base interactions energy: -746.642 where: short stacking energy: -326.312 Base-Backbone interact. energy: -1.366 local terms energy: -314.179566 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1067.561758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.561758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.122810 (E_RNA) where: Base-Base interactions energy: -736.134 where: short stacking energy: -299.793 Base-Backbone interact. energy: -0.659 local terms energy: -332.330139 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -92.438 Dist. restrs. and SS energy: 1.561 (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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -953.364450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.364450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.375303 (E_RNA) where: Base-Base interactions energy: -681.632 where: short stacking energy: -279.775 Base-Backbone interact. energy: 0.768 local terms energy: -280.510655 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -936.212201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.212201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.599604 (E_RNA) where: Base-Base interactions energy: -659.452 where: short stacking energy: -273.326 Base-Backbone interact. energy: -1.180 local terms energy: -283.967584 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1337.404011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.404011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.705968 (E_RNA) where: Base-Base interactions energy: -944.530 where: short stacking energy: -392.311 Base-Backbone interact. energy: -0.618 local terms energy: -393.557908 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -68.220 flat angles C4'-P-C4' energy: -76.636 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -113.308 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1297.834239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.834239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.549453 (E_RNA) where: Base-Base interactions energy: -925.852 where: short stacking energy: -389.636 Base-Backbone interact. energy: -1.192 local terms energy: -371.505348 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -111.689 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1272.980787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.980787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.221192 (E_RNA) where: Base-Base interactions energy: -920.142 where: short stacking energy: -363.141 Base-Backbone interact. energy: -1.958 local terms energy: -351.121498 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -78.096 flat angles P-C4'-P energy: -55.396 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1196.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.280007 (E_RNA) where: Base-Base interactions energy: -829.181 where: short stacking energy: -350.368 Base-Backbone interact. energy: -1.087 local terms energy: -368.011406 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -109.899 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1167.663594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.663594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.258321 (E_RNA) where: Base-Base interactions energy: -827.251 where: short stacking energy: -360.929 Base-Backbone interact. energy: -0.471 local terms energy: -340.536516 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -112.011 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1142.017594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.017594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.771700 (E_RNA) where: Base-Base interactions energy: -777.925 where: short stacking energy: -321.958 Base-Backbone interact. energy: 0.434 local terms energy: -365.280314 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -76.280 flat angles P-C4'-P energy: -57.584 tors. eta vs tors. theta energy: -98.324 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1056.613373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.613373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.776647 (E_RNA) where: Base-Base interactions energy: -727.354 where: short stacking energy: -307.348 Base-Backbone interact. energy: 2.032 local terms energy: -332.454378 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -93.278 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: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1029.837811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.837811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.986701 (E_RNA) where: Base-Base interactions energy: -713.455 where: short stacking energy: -308.380 Base-Backbone interact. energy: -0.541 local terms energy: -317.990781 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -87.021 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -944.299465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.299465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.106705 (E_RNA) where: Base-Base interactions energy: -668.644 where: short stacking energy: -277.275 Base-Backbone interact. energy: 0.245 local terms energy: -280.707204 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -69.403 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -952.065188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.065188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.425660 (E_RNA) where: Base-Base interactions energy: -670.750 where: short stacking energy: -273.884 Base-Backbone interact. energy: -0.160 local terms energy: -284.515640 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -75.536 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1335.875070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.875070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.477340 (E_RNA) where: Base-Base interactions energy: -933.812 where: short stacking energy: -392.621 Base-Backbone interact. energy: -0.917 local terms energy: -401.748863 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -62.705 tors. eta vs tors. theta energy: -120.364 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1305.491078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.491078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.923195 (E_RNA) where: Base-Base interactions energy: -937.212 where: short stacking energy: -382.483 Base-Backbone interact. energy: -1.472 local terms energy: -367.239043 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -70.582 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1268.608509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.608509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.027363 (E_RNA) where: Base-Base interactions energy: -904.336 where: short stacking energy: -372.779 Base-Backbone interact. energy: -1.487 local terms energy: -363.203981 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -110.962 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1203.521171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.521171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.537435 (E_RNA) where: Base-Base interactions energy: -850.355 where: short stacking energy: -354.114 Base-Backbone interact. energy: -1.285 local terms energy: -352.897662 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -81.639 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -106.158 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1177.329670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.329670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.188336 (E_RNA) where: Base-Base interactions energy: -825.699 where: short stacking energy: -356.901 Base-Backbone interact. energy: 1.549 local terms energy: -354.038447 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -103.619 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1127.931556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.931556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.021790 (E_RNA) where: Base-Base interactions energy: -777.923 where: short stacking energy: -316.548 Base-Backbone interact. energy: -2.174 local terms energy: -349.924290 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -100.298 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1066.113130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.113130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.518464 (E_RNA) where: Base-Base interactions energy: -747.779 where: short stacking energy: -322.791 Base-Backbone interact. energy: 0.398 local terms energy: -320.137140 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -86.394 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1068.998158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.998158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.235030 (E_RNA) where: Base-Base interactions energy: -746.283 where: short stacking energy: -307.851 Base-Backbone interact. energy: 0.540 local terms energy: -324.492241 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -93.766 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -957.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.149976 (E_RNA) where: Base-Base interactions energy: -665.994 where: short stacking energy: -274.404 Base-Backbone interact. energy: -1.777 local terms energy: -293.379086 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -81.341 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: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -923.740354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.740354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.946421 (E_RNA) where: Base-Base interactions energy: -652.354 where: short stacking energy: -265.679 Base-Backbone interact. energy: -1.884 local terms energy: -271.709086 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1334.463376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.463376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.032069 (E_RNA) where: Base-Base interactions energy: -950.071 where: short stacking energy: -394.253 Base-Backbone interact. energy: -0.826 local terms energy: -384.135294 where: bonds (distance) C4'-P energy: -70.784 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -120.180 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1320.423015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.423015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.199280 (E_RNA) where: Base-Base interactions energy: -938.154 where: short stacking energy: -388.195 Base-Backbone interact. energy: -1.168 local terms energy: -381.877513 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -81.135 flat angles P-C4'-P energy: -55.980 tors. eta vs tors. theta energy: -116.788 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1265.823696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.823696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.542816 (E_RNA) where: Base-Base interactions energy: -889.792 where: short stacking energy: -367.722 Base-Backbone interact. energy: -0.071 local terms energy: -376.680047 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -59.686 tors. eta vs tors. theta energy: -108.093 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1166.522364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.522364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.204962 (E_RNA) where: Base-Base interactions energy: -807.479 where: short stacking energy: -357.864 Base-Backbone interact. energy: -0.905 local terms energy: -358.821095 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -78.881 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -104.470 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1140.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.943548 (E_RNA) where: Base-Base interactions energy: -810.978 where: short stacking energy: -340.614 Base-Backbone interact. energy: -0.446 local terms energy: -330.519118 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1140.485185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.485185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.137267 (E_RNA) where: Base-Base interactions energy: -792.812 where: short stacking energy: -347.469 Base-Backbone interact. energy: -1.492 local terms energy: -346.833471 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -95.273 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1102.979002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.979002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.516035 (E_RNA) where: Base-Base interactions energy: -766.000 where: short stacking energy: -315.678 Base-Backbone interact. energy: -0.773 local terms energy: -337.742419 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -66.793 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -90.960 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1036.670687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.670687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.503490 (E_RNA) where: Base-Base interactions energy: -733.010 where: short stacking energy: -308.511 Base-Backbone interact. energy: 0.265 local terms energy: -304.758096 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -90.696 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -906.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.492692 (E_RNA) where: Base-Base interactions energy: -626.437 where: short stacking energy: -246.987 Base-Backbone interact. energy: 1.888 local terms energy: -289.943709 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -914.365992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.365992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.968748 (E_RNA) where: Base-Base interactions energy: -632.258 where: short stacking energy: -285.978 Base-Backbone interact. energy: 2.321 local terms energy: -291.031693 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -80.180 Dist. restrs. and SS energy: 6.603 (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: 484 Temperature: 0.900000 Total energy: -1335.581684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.581684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.484512 (E_RNA) where: Base-Base interactions energy: -937.706 where: short stacking energy: -391.143 Base-Backbone interact. energy: -1.247 local terms energy: -397.531067 where: bonds (distance) C4'-P energy: -71.675 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -87.231 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -113.694 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1303.887318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.887318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.447045 (E_RNA) where: Base-Base interactions energy: -924.523 where: short stacking energy: -387.092 Base-Backbone interact. energy: -1.251 local terms energy: -380.673043 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -116.384 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1272.795012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.795012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.621947 (E_RNA) where: Base-Base interactions energy: -909.424 where: short stacking energy: -375.295 Base-Backbone interact. energy: 0.331 local terms energy: -364.529270 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -69.171 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -107.161 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1223.258574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.258574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.366075 (E_RNA) where: Base-Base interactions energy: -854.184 where: short stacking energy: -372.764 Base-Backbone interact. energy: -1.415 local terms energy: -368.767589 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -112.874 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1192.906568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.906568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.026290 (E_RNA) where: Base-Base interactions energy: -818.876 where: short stacking energy: -362.571 Base-Backbone interact. energy: 0.087 local terms energy: -375.237347 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -72.074 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -107.447 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1116.380730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.380730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.165738 (E_RNA) where: Base-Base interactions energy: -771.216 where: short stacking energy: -331.371 Base-Backbone interact. energy: 0.076 local terms energy: -346.026071 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1118.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.790593 (E_RNA) where: Base-Base interactions energy: -773.178 where: short stacking energy: -327.979 Base-Backbone interact. energy: 0.850 local terms energy: -346.463037 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -96.044 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1064.074429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.074429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.712294 (E_RNA) where: Base-Base interactions energy: -726.560 where: short stacking energy: -297.331 Base-Backbone interact. energy: 2.455 local terms energy: -341.607203 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -78.880 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -75.458 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -892.446183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.446183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.557840 (E_RNA) where: Base-Base interactions energy: -615.842 where: short stacking energy: -259.530 Base-Backbone interact. energy: -1.186 local terms energy: -288.529405 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: 13.112 (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: 484 Temperature: 1.350000 Total energy: -911.341573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.341573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.080508 (E_RNA) where: Base-Base interactions energy: -650.338 where: short stacking energy: -265.793 Base-Backbone interact. energy: 1.834 local terms energy: -270.577136 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 7.739 (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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1336.991043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.991043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.388212 (E_RNA) where: Base-Base interactions energy: -945.400 where: short stacking energy: -401.452 Base-Backbone interact. energy: -0.670 local terms energy: -391.317469 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -68.177 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -119.336 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1298.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.742334 (E_RNA) where: Base-Base interactions energy: -927.544 where: short stacking energy: -389.787 Base-Backbone interact. energy: -1.193 local terms energy: -370.005765 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -49.542 tors. eta vs tors. theta energy: -114.781 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1282.918860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.918860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.363549 (E_RNA) where: Base-Base interactions energy: -916.487 where: short stacking energy: -375.617 Base-Backbone interact. energy: -0.919 local terms energy: -365.957958 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -112.723 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1198.723523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.723523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.619177 (E_RNA) where: Base-Base interactions energy: -829.933 where: short stacking energy: -355.484 Base-Backbone interact. energy: -0.059 local terms energy: -369.627072 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -75.715 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -108.258 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1173.234117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.234117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.224254 (E_RNA) where: Base-Base interactions energy: -832.794 where: short stacking energy: -341.435 Base-Backbone interact. energy: -1.465 local terms energy: -339.965427 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -102.915 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1135.679223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.679223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.639101 (E_RNA) where: Base-Base interactions energy: -802.346 where: short stacking energy: -333.542 Base-Backbone interact. energy: -1.318 local terms energy: -333.975475 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -92.448 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: 485 Temperature: 1.200000 Total energy: -1109.518219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.518219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.499400 (E_RNA) where: Base-Base interactions energy: -794.567 where: short stacking energy: -332.682 Base-Backbone interact. energy: 1.236 local terms energy: -317.169302 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -94.760 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -947.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.031771 (E_RNA) where: Base-Base interactions energy: -662.315 where: short stacking energy: -277.149 Base-Backbone interact. energy: -0.032 local terms energy: -292.684641 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -71.789 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1036.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.406621 (E_RNA) where: Base-Base interactions energy: -724.773 where: short stacking energy: -300.173 Base-Backbone interact. energy: -0.596 local terms energy: -312.037353 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -93.080 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -919.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.949482 (E_RNA) where: Base-Base interactions energy: -640.299 where: short stacking energy: -277.506 Base-Backbone interact. energy: 7.408 local terms energy: -292.058495 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1333.173365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.173365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.791296 (E_RNA) where: Base-Base interactions energy: -947.040 where: short stacking energy: -396.513 Base-Backbone interact. energy: -0.901 local terms energy: -385.850213 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -80.899 flat angles P-C4'-P energy: -59.270 tors. eta vs tors. theta energy: -114.949 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1313.352577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.352577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.170074 (E_RNA) where: Base-Base interactions energy: -925.890 where: short stacking energy: -388.651 Base-Backbone interact. energy: -0.535 local terms energy: -387.745015 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -67.060 flat angles C4'-P-C4' energy: -79.589 flat angles P-C4'-P energy: -61.216 tors. eta vs tors. theta energy: -110.468 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1269.046205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.046205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.919887 (E_RNA) where: Base-Base interactions energy: -879.591 where: short stacking energy: -372.473 Base-Backbone interact. energy: -1.774 local terms energy: -388.555003 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -117.614 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1224.855381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.855381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.955939 (E_RNA) where: Base-Base interactions energy: -851.420 where: short stacking energy: -370.551 Base-Backbone interact. energy: -0.705 local terms energy: -373.831047 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -109.502 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1173.665702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.665702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.878715 (E_RNA) where: Base-Base interactions energy: -818.624 where: short stacking energy: -365.024 Base-Backbone interact. energy: -0.019 local terms energy: -356.235409 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -53.381 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1131.769963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.769963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.468518 (E_RNA) where: Base-Base interactions energy: -794.063 where: short stacking energy: -347.123 Base-Backbone interact. energy: -1.384 local terms energy: -338.021702 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -66.374 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -99.338 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1132.841098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.841098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.720555 (E_RNA) where: Base-Base interactions energy: -795.607 where: short stacking energy: -343.063 Base-Backbone interact. energy: -0.680 local terms energy: -337.433084 where: bonds (distance) C4'-P energy: -61.492 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -96.593 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -937.654277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.654277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.148591 (E_RNA) where: Base-Base interactions energy: -658.877 where: short stacking energy: -269.325 Base-Backbone interact. energy: -0.223 local terms energy: -282.049057 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1013.415472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.415472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.266471 (E_RNA) where: Base-Base interactions energy: -717.845 where: short stacking energy: -306.830 Base-Backbone interact. energy: -1.566 local terms energy: -294.854960 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -78.800 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -920.758805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.758805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.338314 (E_RNA) where: Base-Base interactions energy: -648.062 where: short stacking energy: -264.773 Base-Backbone interact. energy: 1.706 local terms energy: -280.982220 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 6.580 (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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1326.151270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.151270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.574535 (E_RNA) where: Base-Base interactions energy: -955.616 where: short stacking energy: -393.058 Base-Backbone interact. energy: 2.291 local terms energy: -373.249931 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -57.285 tors. eta vs tors. theta energy: -113.142 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1303.337676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.337676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.017523 (E_RNA) where: Base-Base interactions energy: -928.087 where: short stacking energy: -382.609 Base-Backbone interact. energy: -1.311 local terms energy: -374.619697 where: bonds (distance) C4'-P energy: -62.018 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -117.416 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1262.975536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.975536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.138864 (E_RNA) where: Base-Base interactions energy: -888.041 where: short stacking energy: -378.931 Base-Backbone interact. energy: -0.633 local terms energy: -375.464936 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -68.918 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -108.969 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1213.078317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.078317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.975672 (E_RNA) where: Base-Base interactions energy: -854.037 where: short stacking energy: -360.509 Base-Backbone interact. energy: -1.037 local terms energy: -358.901485 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -109.682 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1174.673173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.673173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.204555 (E_RNA) where: Base-Base interactions energy: -813.060 where: short stacking energy: -340.711 Base-Backbone interact. energy: -1.254 local terms energy: -360.890035 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -97.106 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1131.745780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.745780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.184252 (E_RNA) where: Base-Base interactions energy: -779.848 where: short stacking energy: -336.583 Base-Backbone interact. energy: -0.710 local terms energy: -351.627029 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -107.905 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1104.523658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.523658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.348575 (E_RNA) where: Base-Base interactions energy: -763.124 where: short stacking energy: -340.397 Base-Backbone interact. energy: -0.152 local terms energy: -343.071966 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -107.106 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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1051.010940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.010940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.348307 (E_RNA) where: Base-Base interactions energy: -739.919 where: short stacking energy: -298.552 Base-Backbone interact. energy: 0.353 local terms energy: -311.781805 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -912.862136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.862136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.442613 (E_RNA) where: Base-Base interactions energy: -628.119 where: short stacking energy: -262.360 Base-Backbone interact. energy: -0.777 local terms energy: -288.545997 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -912.053926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.991810 (E_RNA) where: Base-Base interactions energy: -646.979 where: short stacking energy: -270.181 Base-Backbone interact. energy: 0.959 local terms energy: -269.971317 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -68.489 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: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1349.158493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.158493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.385092 (E_RNA) where: Base-Base interactions energy: -976.661 where: short stacking energy: -397.733 Base-Backbone interact. energy: -1.635 local terms energy: -371.089803 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -114.004 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1318.699461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.699461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.801120 (E_RNA) where: Base-Base interactions energy: -952.361 where: short stacking energy: -374.534 Base-Backbone interact. energy: 3.681 local terms energy: -373.121262 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -115.787 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: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1282.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.845107 (E_RNA) where: Base-Base interactions energy: -913.056 where: short stacking energy: -384.391 Base-Backbone interact. energy: -0.546 local terms energy: -369.243050 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -114.532 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1214.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.628802 (E_RNA) where: Base-Base interactions energy: -844.924 where: short stacking energy: -357.342 Base-Backbone interact. energy: 1.402 local terms energy: -372.106737 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -76.390 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -109.209 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1144.018847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.018847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.859407 (E_RNA) where: Base-Base interactions energy: -812.005 where: short stacking energy: -334.366 Base-Backbone interact. energy: -1.815 local terms energy: -331.040182 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -99.863 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1106.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.585826 (E_RNA) where: Base-Base interactions energy: -773.441 where: short stacking energy: -344.257 Base-Backbone interact. energy: -1.484 local terms energy: -332.661033 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -79.058 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -101.770 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1091.924800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.924800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.150569 (E_RNA) where: Base-Base interactions energy: -762.297 where: short stacking energy: -318.588 Base-Backbone interact. energy: -1.361 local terms energy: -329.491640 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -76.155 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -94.376 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1061.042459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.042459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.772372 (E_RNA) where: Base-Base interactions energy: -745.050 where: short stacking energy: -311.861 Base-Backbone interact. energy: 1.222 local terms energy: -317.944789 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -916.728804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.728804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.227921 (E_RNA) where: Base-Base interactions energy: -642.070 where: short stacking energy: -266.675 Base-Backbone interact. energy: -2.260 local terms energy: -280.897737 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 8.499 (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: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -870.262963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.262963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.011828 (E_RNA) where: Base-Base interactions energy: -603.143 where: short stacking energy: -234.012 Base-Backbone interact. energy: 1.764 local terms energy: -273.633129 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1340.838984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.838984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.450802 (E_RNA) where: Base-Base interactions energy: -937.539 where: short stacking energy: -403.043 Base-Backbone interact. energy: 0.584 local terms energy: -404.496151 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -87.440 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -121.936 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1307.559946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.559946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.346750 (E_RNA) where: Base-Base interactions energy: -929.712 where: short stacking energy: -390.676 Base-Backbone interact. energy: -1.496 local terms energy: -377.138020 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -75.691 flat angles C4'-P-C4' energy: -78.489 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -109.010 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1261.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.381147 (E_RNA) where: Base-Base interactions energy: -894.973 where: short stacking energy: -352.387 Base-Backbone interact. energy: -0.489 local terms energy: -366.918853 where: bonds (distance) C4'-P energy: -65.332 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -77.115 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -104.456 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1196.815119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.815119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.484232 (E_RNA) where: Base-Base interactions energy: -855.340 where: short stacking energy: -369.615 Base-Backbone interact. energy: -1.170 local terms energy: -340.973534 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -72.311 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1181.245451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.245451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.926520 (E_RNA) where: Base-Base interactions energy: -818.979 where: short stacking energy: -361.293 Base-Backbone interact. energy: -1.181 local terms energy: -361.766229 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -108.665 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1119.306354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.306354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.611998 (E_RNA) where: Base-Base interactions energy: -779.566 where: short stacking energy: -334.358 Base-Backbone interact. energy: -0.409 local terms energy: -340.637471 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -97.829 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1062.332217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.332217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.452314 (E_RNA) where: Base-Base interactions energy: -757.622 where: short stacking energy: -318.845 Base-Backbone interact. energy: -1.322 local terms energy: -304.507781 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -93.500 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1064.675235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.675235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.947956 (E_RNA) where: Base-Base interactions energy: -744.499 where: short stacking energy: -322.512 Base-Backbone interact. energy: -0.542 local terms energy: -320.906309 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -94.124 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -927.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.832585 (E_RNA) where: Base-Base interactions energy: -632.010 where: short stacking energy: -250.328 Base-Backbone interact. energy: 0.126 local terms energy: -300.948042 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -846.559305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.559305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.830022 (E_RNA) where: Base-Base interactions energy: -588.903 where: short stacking energy: -233.722 Base-Backbone interact. energy: 0.501 local terms energy: -269.427638 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 11.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1322.278638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.278638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.205224 (E_RNA) where: Base-Base interactions energy: -941.456 where: short stacking energy: -397.365 Base-Backbone interact. energy: -1.193 local terms energy: -380.556693 where: bonds (distance) C4'-P energy: -60.903 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -86.301 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -118.169 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1309.917498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.917498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.466256 (E_RNA) where: Base-Base interactions energy: -927.559 where: short stacking energy: -387.533 Base-Backbone interact. energy: -0.864 local terms energy: -382.042776 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -71.741 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -113.560 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1265.087027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.087027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.925391 (E_RNA) where: Base-Base interactions energy: -904.837 where: short stacking energy: -351.847 Base-Backbone interact. energy: 1.909 local terms energy: -362.997351 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -73.959 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -106.648 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1193.094804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.832593 (E_RNA) where: Base-Base interactions energy: -831.451 where: short stacking energy: -356.307 Base-Backbone interact. energy: -1.705 local terms energy: -360.676794 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -110.565 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1169.480587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.480587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.246520 (E_RNA) where: Base-Base interactions energy: -804.219 where: short stacking energy: -335.517 Base-Backbone interact. energy: 0.312 local terms energy: -366.339212 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -77.212 flat angles P-C4'-P energy: -53.273 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1123.124340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.124340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.026723 (E_RNA) where: Base-Base interactions energy: -780.002 where: short stacking energy: -336.320 Base-Backbone interact. energy: -1.519 local terms energy: -342.505606 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -95.207 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1134.495274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.495274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.273665 (E_RNA) where: Base-Base interactions energy: -802.047 where: short stacking energy: -340.211 Base-Backbone interact. energy: -1.197 local terms energy: -332.029401 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -95.291 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1050.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.920709 (E_RNA) where: Base-Base interactions energy: -742.271 where: short stacking energy: -303.269 Base-Backbone interact. energy: -1.137 local terms energy: -308.511911 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -894.337221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.337221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.515399 (E_RNA) where: Base-Base interactions energy: -637.157 where: short stacking energy: -256.884 Base-Backbone interact. energy: -1.208 local terms energy: -265.150243 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -72.686 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -839.469342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.469342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.251747 (E_RNA) where: Base-Base interactions energy: -595.260 where: short stacking energy: -231.458 Base-Backbone interact. energy: 1.866 local terms energy: -255.857841 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1315.616293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.084553 (E_RNA) where: Base-Base interactions energy: -931.862 where: short stacking energy: -378.031 Base-Backbone interact. energy: -0.779 local terms energy: -384.443225 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -76.701 flat angles C4'-P-C4' energy: -80.622 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -108.945 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1310.372674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.372674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.802358 (E_RNA) where: Base-Base interactions energy: -924.072 where: short stacking energy: -388.813 Base-Backbone interact. energy: -0.390 local terms energy: -386.339885 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -71.074 flat angles C4'-P-C4' energy: -83.995 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -110.159 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1269.107704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.107704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.191945 (E_RNA) where: Base-Base interactions energy: -897.846 where: short stacking energy: -366.097 Base-Backbone interact. energy: 0.254 local terms energy: -373.599837 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -81.847 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -115.478 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1192.246087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.246087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.224107 (E_RNA) where: Base-Base interactions energy: -844.298 where: short stacking energy: -370.279 Base-Backbone interact. energy: -0.301 local terms energy: -348.624509 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -108.936 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1163.853065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.922878 (E_RNA) where: Base-Base interactions energy: -810.481 where: short stacking energy: -325.032 Base-Backbone interact. energy: -1.768 local terms energy: -352.673459 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1145.384942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.384942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.209520 (E_RNA) where: Base-Base interactions energy: -808.079 where: short stacking energy: -343.360 Base-Backbone interact. energy: 0.572 local terms energy: -339.702230 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -105.914 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1097.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.037701 (E_RNA) where: Base-Base interactions energy: -770.487 where: short stacking energy: -321.461 Base-Backbone interact. energy: -0.760 local terms energy: -326.790774 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1090.207949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.207949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.896234 (E_RNA) where: Base-Base interactions energy: -778.162 where: short stacking energy: -342.878 Base-Backbone interact. energy: 0.915 local terms energy: -313.649217 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -105.510 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -922.663668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.663668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.425967 (E_RNA) where: Base-Base interactions energy: -626.457 where: short stacking energy: -274.078 Base-Backbone interact. energy: -1.939 local terms energy: -301.030617 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -69.310 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -74.313 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: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -879.014190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.014190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.301769 (E_RNA) where: Base-Base interactions energy: -609.699 where: short stacking energy: -258.237 Base-Backbone interact. energy: 0.037 local terms energy: -275.639522 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: 6.288 (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: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1321.922648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.922648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.927013 (E_RNA) where: Base-Base interactions energy: -941.029 where: short stacking energy: -387.604 Base-Backbone interact. energy: -1.676 local terms energy: -381.222236 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -112.832 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1322.881200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.881200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.579455 (E_RNA) where: Base-Base interactions energy: -945.829 where: short stacking energy: -389.877 Base-Backbone interact. energy: -0.512 local terms energy: -377.237938 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -76.396 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -117.897 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1288.947234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.947234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.366796 (E_RNA) where: Base-Base interactions energy: -920.343 where: short stacking energy: -362.798 Base-Backbone interact. energy: -0.984 local terms energy: -368.039702 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -111.734 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1212.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.371019 (E_RNA) where: Base-Base interactions energy: -844.917 where: short stacking energy: -364.719 Base-Backbone interact. energy: -0.029 local terms energy: -368.425041 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -111.182 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1160.611952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.611952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.891463 (E_RNA) where: Base-Base interactions energy: -801.981 where: short stacking energy: -358.679 Base-Backbone interact. energy: -0.732 local terms energy: -362.179063 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -110.141 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1163.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.036188 (E_RNA) where: Base-Base interactions energy: -826.034 where: short stacking energy: -347.426 Base-Backbone interact. energy: -1.826 local terms energy: -339.175818 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -105.796 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1119.111749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.111749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.018257 (E_RNA) where: Base-Base interactions energy: -793.179 where: short stacking energy: -347.197 Base-Backbone interact. energy: -0.585 local terms energy: -327.254262 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -106.719 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1042.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.225760 (E_RNA) where: Base-Base interactions energy: -726.981 where: short stacking energy: -305.356 Base-Backbone interact. energy: 5.058 local terms energy: -321.302618 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -88.035 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -915.556419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.556419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.700050 (E_RNA) where: Base-Base interactions energy: -643.757 where: short stacking energy: -271.289 Base-Backbone interact. energy: -0.068 local terms energy: -279.874204 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -76.211 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -896.856902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.856902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.089427 (E_RNA) where: Base-Base interactions energy: -619.217 where: short stacking energy: -241.575 Base-Backbone interact. energy: 3.615 local terms energy: -286.487892 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1340.911697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.911697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.364590 (E_RNA) where: Base-Base interactions energy: -938.327 where: short stacking energy: -379.973 Base-Backbone interact. energy: -1.632 local terms energy: -401.406020 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -81.078 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -113.246 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1313.063481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.063481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.452251 (E_RNA) where: Base-Base interactions energy: -944.335 where: short stacking energy: -397.729 Base-Backbone interact. energy: -1.045 local terms energy: -368.072344 where: bonds (distance) C4'-P energy: -61.571 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -112.633 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1283.401709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.401709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.239551 (E_RNA) where: Base-Base interactions energy: -895.863 where: short stacking energy: -358.333 Base-Backbone interact. energy: -2.037 local terms energy: -386.339153 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -73.860 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -111.658 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1178.058552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.058552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.913054 (E_RNA) where: Base-Base interactions energy: -834.354 where: short stacking energy: -357.347 Base-Backbone interact. energy: -0.852 local terms energy: -344.707509 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -73.677 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -101.509 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1200.853795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.853795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.451298 (E_RNA) where: Base-Base interactions energy: -861.599 where: short stacking energy: -368.922 Base-Backbone interact. energy: 0.102 local terms energy: -339.954468 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -111.910 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1143.146729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.146729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.337152 (E_RNA) where: Base-Base interactions energy: -804.792 where: short stacking energy: -352.794 Base-Backbone interact. energy: -0.843 local terms energy: -338.701751 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -103.148 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1089.077352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.077352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.746187 (E_RNA) where: Base-Base interactions energy: -749.734 where: short stacking energy: -312.836 Base-Backbone interact. energy: 0.156 local terms energy: -340.168335 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -53.707 tors. eta vs tors. theta energy: -94.684 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1036.178105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.178105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.676659 (E_RNA) where: Base-Base interactions energy: -731.894 where: short stacking energy: -322.598 Base-Backbone interact. energy: -1.405 local terms energy: -306.377725 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -962.132072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.132072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.705619 (E_RNA) where: Base-Base interactions energy: -661.423 where: short stacking energy: -278.507 Base-Backbone interact. energy: 3.542 local terms energy: -309.823935 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -75.137 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -872.916278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.916278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.509949 (E_RNA) where: Base-Base interactions energy: -625.167 where: short stacking energy: -246.046 Base-Backbone interact. energy: -3.916 local terms energy: -247.427213 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1332.383924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.383924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.779377 (E_RNA) where: Base-Base interactions energy: -936.226 where: short stacking energy: -391.183 Base-Backbone interact. energy: -0.190 local terms energy: -396.363675 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -76.450 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -117.450 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1296.293204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.293204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.793253 (E_RNA) where: Base-Base interactions energy: -939.733 where: short stacking energy: -389.786 Base-Backbone interact. energy: -0.139 local terms energy: -356.921309 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -104.634 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1281.394797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.394797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.634476 (E_RNA) where: Base-Base interactions energy: -903.201 where: short stacking energy: -384.478 Base-Backbone interact. energy: -0.643 local terms energy: -378.791153 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -108.970 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1178.745858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.745858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.828204 (E_RNA) where: Base-Base interactions energy: -846.142 where: short stacking energy: -363.565 Base-Backbone interact. energy: -0.176 local terms energy: -333.510262 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -107.893 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1169.270817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.270817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.335459 (E_RNA) where: Base-Base interactions energy: -823.004 where: short stacking energy: -348.704 Base-Backbone interact. energy: -0.438 local terms energy: -346.893723 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -71.939 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -110.404 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1115.362237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.362237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.113039 (E_RNA) where: Base-Base interactions energy: -786.549 where: short stacking energy: -336.916 Base-Backbone interact. energy: -0.731 local terms energy: -328.832881 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -98.307 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1068.886482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.886482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.056829 (E_RNA) where: Base-Base interactions energy: -748.777 where: short stacking energy: -310.287 Base-Backbone interact. energy: -1.225 local terms energy: -320.054721 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -68.495 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -97.572 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1046.759620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.759620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.815831 (E_RNA) where: Base-Base interactions energy: -727.857 where: short stacking energy: -321.070 Base-Backbone interact. energy: -1.029 local terms energy: -318.930005 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -99.728 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -925.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.094943 (E_RNA) where: Base-Base interactions energy: -652.112 where: short stacking energy: -273.336 Base-Backbone interact. energy: 0.260 local terms energy: -278.242016 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -78.873 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -915.898691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.898691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.455394 (E_RNA) where: Base-Base interactions energy: -645.151 where: short stacking energy: -281.897 Base-Backbone interact. energy: -0.882 local terms energy: -280.421872 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -76.475 Dist. restrs. and SS energy: 10.557 (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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1308.975045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.975045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.886066 (E_RNA) where: Base-Base interactions energy: -925.461 where: short stacking energy: -381.757 Base-Backbone interact. energy: -0.988 local terms energy: -383.437774 where: bonds (distance) C4'-P energy: -73.021 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -116.385 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1280.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.351636 (E_RNA) where: Base-Base interactions energy: -922.341 where: short stacking energy: -371.594 Base-Backbone interact. energy: -0.916 local terms energy: -359.095169 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -108.051 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1279.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.766522 (E_RNA) where: Base-Base interactions energy: -910.227 where: short stacking energy: -382.173 Base-Backbone interact. energy: -0.858 local terms energy: -369.682027 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -113.237 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1183.494233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.494233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.340553 (E_RNA) where: Base-Base interactions energy: -825.716 where: short stacking energy: -348.783 Base-Backbone interact. energy: 1.370 local terms energy: -359.994498 where: bonds (distance) C4'-P energy: -64.140 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -103.346 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1164.721085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.721085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.617214 (E_RNA) where: Base-Base interactions energy: -812.078 where: short stacking energy: -358.729 Base-Backbone interact. energy: -0.387 local terms energy: -353.151710 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -77.547 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -110.757 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1161.318024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.318024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.212310 (E_RNA) where: Base-Base interactions energy: -814.305 where: short stacking energy: -347.416 Base-Backbone interact. energy: -1.309 local terms energy: -347.597713 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -98.974 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: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1101.264435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.548243 (E_RNA) where: Base-Base interactions energy: -746.485 where: short stacking energy: -321.679 Base-Backbone interact. energy: -1.576 local terms energy: -354.487988 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -91.172 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1052.656684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.656684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.753189 (E_RNA) where: Base-Base interactions energy: -730.027 where: short stacking energy: -315.146 Base-Backbone interact. energy: -1.424 local terms energy: -322.301599 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -74.623 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -87.614 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -920.026136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.026136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.219312 (E_RNA) where: Base-Base interactions energy: -650.544 where: short stacking energy: -275.657 Base-Backbone interact. energy: -1.611 local terms energy: -273.063751 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -68.238 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: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -903.729596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.729596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.249205 (E_RNA) where: Base-Base interactions energy: -649.907 where: short stacking energy: -272.076 Base-Backbone interact. energy: -1.339 local terms energy: -260.002907 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -81.306 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1326.454517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.454517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.848520 (E_RNA) where: Base-Base interactions energy: -950.884 where: short stacking energy: -383.038 Base-Backbone interact. energy: -1.531 local terms energy: -375.433273 where: bonds (distance) C4'-P energy: -70.016 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -110.688 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1283.629187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.629187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.782306 (E_RNA) where: Base-Base interactions energy: -905.836 where: short stacking energy: -381.633 Base-Backbone interact. energy: 0.441 local terms energy: -379.387462 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -56.222 tors. eta vs tors. theta energy: -113.818 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1250.283623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.283623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.217360 (E_RNA) where: Base-Base interactions energy: -870.637 where: short stacking energy: -356.071 Base-Backbone interact. energy: -1.905 local terms energy: -378.675499 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -111.555 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1214.562642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.562642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.134706 (E_RNA) where: Base-Base interactions energy: -852.340 where: short stacking energy: -348.775 Base-Backbone interact. energy: -2.462 local terms energy: -360.333300 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -103.663 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1190.166215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.166215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.046834 (E_RNA) where: Base-Base interactions energy: -844.088 where: short stacking energy: -353.042 Base-Backbone interact. energy: -0.971 local terms energy: -345.987938 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -105.548 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1144.102395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.102395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.240710 (E_RNA) where: Base-Base interactions energy: -787.034 where: short stacking energy: -341.111 Base-Backbone interact. energy: 1.054 local terms energy: -359.259992 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -108.498 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1085.664378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.664378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.649035 (E_RNA) where: Base-Base interactions energy: -748.635 where: short stacking energy: -323.093 Base-Backbone interact. energy: -1.049 local terms energy: -336.965736 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -106.716 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1037.527443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.527443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.818794 (E_RNA) where: Base-Base interactions energy: -695.897 where: short stacking energy: -303.941 Base-Backbone interact. energy: -1.559 local terms energy: -341.363259 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -90.838 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -975.391377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.391377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.045455 (E_RNA) where: Base-Base interactions energy: -680.179 where: short stacking energy: -286.139 Base-Backbone interact. energy: 1.594 local terms energy: -306.460812 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -81.692 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -906.469933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.469933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.656310 (E_RNA) where: Base-Base interactions energy: -633.801 where: short stacking energy: -264.196 Base-Backbone interact. energy: 4.311 local terms energy: -281.166974 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -71.825 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1330.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.629236 (E_RNA) where: Base-Base interactions energy: -936.007 where: short stacking energy: -387.435 Base-Backbone interact. energy: 0.360 local terms energy: -395.981842 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -73.468 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -60.939 tors. eta vs tors. theta energy: -119.411 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1287.135196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.135196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.258036 (E_RNA) where: Base-Base interactions energy: -902.805 where: short stacking energy: -373.492 Base-Backbone interact. energy: -0.397 local terms energy: -385.055750 where: bonds (distance) C4'-P energy: -72.706 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -115.189 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1261.951446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.951446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.084789 (E_RNA) where: Base-Base interactions energy: -892.560 where: short stacking energy: -363.188 Base-Backbone interact. energy: -0.531 local terms energy: -369.994256 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -74.911 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -103.893 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: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1235.836189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.174998 (E_RNA) where: Base-Base interactions energy: -881.743 where: short stacking energy: -371.541 Base-Backbone interact. energy: -1.479 local terms energy: -353.952951 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -109.147 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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1182.764085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.764085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.296394 (E_RNA) where: Base-Base interactions energy: -834.351 where: short stacking energy: -363.872 Base-Backbone interact. energy: -2.240 local terms energy: -346.705072 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -98.785 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1164.274304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.274304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.297757 (E_RNA) where: Base-Base interactions energy: -806.344 where: short stacking energy: -344.413 Base-Backbone interact. energy: 2.299 local terms energy: -361.252151 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -56.161 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1050.052866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.052866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.767950 (E_RNA) where: Base-Base interactions energy: -723.919 where: short stacking energy: -324.169 Base-Backbone interact. energy: -0.635 local terms energy: -326.213978 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1038.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.521482 (E_RNA) where: Base-Base interactions energy: -729.604 where: short stacking energy: -312.597 Base-Backbone interact. energy: 2.830 local terms energy: -312.747436 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -87.248 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -955.504925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.504925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.877155 (E_RNA) where: Base-Base interactions energy: -684.941 where: short stacking energy: -287.545 Base-Backbone interact. energy: -0.169 local terms energy: -277.767886 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -83.441 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -895.933752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.933752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.442037 (E_RNA) where: Base-Base interactions energy: -632.235 where: short stacking energy: -265.047 Base-Backbone interact. energy: 1.913 local terms energy: -274.120172 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1304.688642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.688642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.217714 (E_RNA) where: Base-Base interactions energy: -919.798 where: short stacking energy: -393.387 Base-Backbone interact. energy: -1.310 local terms energy: -385.109229 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1326.131249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.131249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.989435 (E_RNA) where: Base-Base interactions energy: -950.985 where: short stacking energy: -385.016 Base-Backbone interact. energy: -0.784 local terms energy: -376.221187 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -74.110 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -112.107 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1272.187351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.187351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.072459 (E_RNA) where: Base-Base interactions energy: -867.597 where: short stacking energy: -369.223 Base-Backbone interact. energy: -1.419 local terms energy: -404.056370 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -118.872 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1211.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.779582 (E_RNA) where: Base-Base interactions energy: -872.176 where: short stacking energy: -353.778 Base-Backbone interact. energy: -3.186 local terms energy: -337.417060 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1163.986539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.986539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.558766 (E_RNA) where: Base-Base interactions energy: -811.255 where: short stacking energy: -349.629 Base-Backbone interact. energy: 0.503 local terms energy: -356.806391 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -101.246 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1147.184325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.184325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.989579 (E_RNA) where: Base-Base interactions energy: -808.523 where: short stacking energy: -346.541 Base-Backbone interact. energy: -3.901 local terms energy: -335.565540 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -102.854 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1082.468368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.468368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.681030 (E_RNA) where: Base-Base interactions energy: -765.458 where: short stacking energy: -318.977 Base-Backbone interact. energy: -0.925 local terms energy: -318.298492 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -90.855 Dist. restrs. and SS energy: 2.213 (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: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1079.989814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.989814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.207504 (E_RNA) where: Base-Base interactions energy: -748.753 where: short stacking energy: -318.546 Base-Backbone interact. energy: -1.053 local terms energy: -331.401298 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -97.114 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: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -933.109546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.109546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.971752 (E_RNA) where: Base-Base interactions energy: -657.627 where: short stacking energy: -286.577 Base-Backbone interact. energy: 0.987 local terms energy: -284.331410 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -897.354175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.354175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.697502 (E_RNA) where: Base-Base interactions energy: -640.711 where: short stacking energy: -273.817 Base-Backbone interact. energy: -0.060 local terms energy: -265.926889 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1306.380108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.380108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.572780 (E_RNA) where: Base-Base interactions energy: -923.443 where: short stacking energy: -384.701 Base-Backbone interact. energy: -0.570 local terms energy: -383.560159 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -82.083 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: -110.190 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1292.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.638930 (E_RNA) where: Base-Base interactions energy: -903.555 where: short stacking energy: -388.110 Base-Backbone interact. energy: 0.677 local terms energy: -390.761172 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -116.568 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1286.636736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.636736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.209344 (E_RNA) where: Base-Base interactions energy: -909.383 where: short stacking energy: -362.910 Base-Backbone interact. energy: -0.880 local terms energy: -376.945878 where: bonds (distance) C4'-P energy: -67.611 bonds (distance) P-C4' energy: -70.924 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -111.317 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1204.998072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.998072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.161260 (E_RNA) where: Base-Base interactions energy: -843.174 where: short stacking energy: -364.367 Base-Backbone interact. energy: -0.266 local terms energy: -362.722087 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -63.934 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -105.818 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1195.165063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.061270 (E_RNA) where: Base-Base interactions energy: -876.808 where: short stacking energy: -370.950 Base-Backbone interact. energy: 1.660 local terms energy: -320.914053 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -103.828 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1123.324457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.324457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.410399 (E_RNA) where: Base-Base interactions energy: -778.273 where: short stacking energy: -336.522 Base-Backbone interact. energy: 0.791 local terms energy: -346.928313 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -105.945 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1066.957162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.957162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.505651 (E_RNA) where: Base-Base interactions energy: -750.963 where: short stacking energy: -319.958 Base-Backbone interact. energy: 0.089 local terms energy: -316.631407 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1062.674695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.674695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.705724 (E_RNA) where: Base-Base interactions energy: -750.585 where: short stacking energy: -312.763 Base-Backbone interact. energy: -1.327 local terms energy: -311.793957 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -98.524 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -982.696628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.696628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.195476 (E_RNA) where: Base-Base interactions energy: -661.393 where: short stacking energy: -266.526 Base-Backbone interact. energy: 1.423 local terms energy: -328.226151 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -57.234 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -872.177383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.177383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.572646 (E_RNA) where: Base-Base interactions energy: -611.052 where: short stacking energy: -260.096 Base-Backbone interact. energy: -2.228 local terms energy: -265.293414 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1313.991974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.991974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.940075 (E_RNA) where: Base-Base interactions energy: -917.347 where: short stacking energy: -399.490 Base-Backbone interact. energy: -2.451 local terms energy: -395.141242 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -84.894 flat angles P-C4'-P energy: -61.374 tors. eta vs tors. theta energy: -118.279 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1295.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.861064 (E_RNA) where: Base-Base interactions energy: -935.468 where: short stacking energy: -398.958 Base-Backbone interact. energy: -0.779 local terms energy: -360.613707 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -115.099 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1294.291017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.291017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.245343 (E_RNA) where: Base-Base interactions energy: -906.762 where: short stacking energy: -369.015 Base-Backbone interact. energy: 0.201 local terms energy: -389.684160 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -72.332 flat angles C4'-P-C4' energy: -70.274 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -116.969 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1223.989660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.989660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.697224 (E_RNA) where: Base-Base interactions energy: -846.410 where: short stacking energy: -362.900 Base-Backbone interact. energy: -0.184 local terms energy: -378.103543 where: bonds (distance) C4'-P energy: -64.169 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -105.796 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1143.579272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.579272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.434637 (E_RNA) where: Base-Base interactions energy: -800.377 where: short stacking energy: -343.343 Base-Backbone interact. energy: 0.582 local terms energy: -344.640096 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -110.521 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1166.853583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.853583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.020989 (E_RNA) where: Base-Base interactions energy: -835.293 where: short stacking energy: -343.751 Base-Backbone interact. energy: -1.013 local terms energy: -332.714308 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -102.401 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1093.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.106559 (E_RNA) where: Base-Base interactions energy: -744.625 where: short stacking energy: -321.904 Base-Backbone interact. energy: -0.271 local terms energy: -350.210638 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -98.923 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1039.352105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.352105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.256395 (E_RNA) where: Base-Base interactions energy: -747.411 where: short stacking energy: -318.237 Base-Backbone interact. energy: -0.397 local terms energy: -292.448337 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -81.867 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -956.830454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.830454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.726782 (E_RNA) where: Base-Base interactions energy: -663.857 where: short stacking energy: -282.682 Base-Backbone interact. energy: -0.905 local terms energy: -298.965672 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -942.636803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.636803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.858906 (E_RNA) where: Base-Base interactions energy: -654.234 where: short stacking energy: -273.794 Base-Backbone interact. energy: -0.814 local terms energy: -289.810983 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -68.425 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: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1313.386079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.386079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.936496 (E_RNA) where: Base-Base interactions energy: -931.409 where: short stacking energy: -388.104 Base-Backbone interact. energy: -1.848 local terms energy: -380.679183 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -120.706 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1288.997899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.997899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.413048 (E_RNA) where: Base-Base interactions energy: -910.873 where: short stacking energy: -384.363 Base-Backbone interact. energy: -1.991 local terms energy: -376.549023 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -112.805 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1274.642996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.642996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.317617 (E_RNA) where: Base-Base interactions energy: -900.999 where: short stacking energy: -368.989 Base-Backbone interact. energy: -1.288 local terms energy: -373.030355 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -112.316 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1195.457148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.457148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.697670 (E_RNA) where: Base-Base interactions energy: -836.776 where: short stacking energy: -360.911 Base-Backbone interact. energy: -2.398 local terms energy: -357.523834 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -106.372 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1157.923872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.923872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.896327 (E_RNA) where: Base-Base interactions energy: -808.520 where: short stacking energy: -351.540 Base-Backbone interact. energy: -0.133 local terms energy: -350.243316 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -109.884 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1134.660171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.660171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.301973 (E_RNA) where: Base-Base interactions energy: -796.970 where: short stacking energy: -336.620 Base-Backbone interact. energy: 1.611 local terms energy: -340.943390 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -66.094 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -103.759 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: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1082.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.646892 (E_RNA) where: Base-Base interactions energy: -776.711 where: short stacking energy: -356.349 Base-Backbone interact. energy: 1.705 local terms energy: -307.640890 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -71.694 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1049.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.920617 (E_RNA) where: Base-Base interactions energy: -723.868 where: short stacking energy: -314.908 Base-Backbone interact. energy: -0.856 local terms energy: -326.197206 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -98.827 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: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -938.342758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.342758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.235094 (E_RNA) where: Base-Base interactions energy: -677.370 where: short stacking energy: -271.973 Base-Backbone interact. energy: -1.625 local terms energy: -264.240201 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 4.892 (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: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -906.065081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.065081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.296238 (E_RNA) where: Base-Base interactions energy: -626.704 where: short stacking energy: -253.736 Base-Backbone interact. energy: -1.635 local terms energy: -282.957104 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 63389203 moves confirmed later: 70890317 all moves confirmed: 134279520 percent of confirmed moves: 16.784940 current total energy: -1255.096866 recalc. total energy: -1255.096866 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 51946197 moves confirmed later: 56738868 all moves confirmed: 108685065 percent of confirmed moves: 13.585633 current total energy: -1225.550547 recalc. total energy: -1225.550547 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 41991867 moves confirmed later: 44218719 all moves confirmed: 86210586 percent of confirmed moves: 10.776323 current total energy: -1165.661696 recalc. total energy: -1165.661696 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 51980849 moves confirmed later: 56927534 all moves confirmed: 108908383 percent of confirmed moves: 13.613548 current total energy: -1098.906951 recalc. total energy: -1098.906951 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 58777291 moves confirmed later: 65467414 all moves confirmed: 124244705 percent of confirmed moves: 15.530588 current total energy: -1104.874197 recalc. total energy: -1104.874197 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 50121226 moves confirmed later: 54520823 all moves confirmed: 104642049 percent of confirmed moves: 13.080256 current total energy: -1074.428203 recalc. total energy: -1074.428203 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 53756722 moves confirmed later: 59021833 all moves confirmed: 112778555 percent of confirmed moves: 14.097319 current total energy: -951.124747 recalc. total energy: -951.124747 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 44387448 moves confirmed later: 47235522 all moves confirmed: 91622970 percent of confirmed moves: 11.452871 current total energy: -1014.109979 recalc. total energy: -1014.109979 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 68967181 moves confirmed later: 77497677 all moves confirmed: 146464858 percent of confirmed moves: 18.308107 current total energy: -876.037581 recalc. total energy: -876.037581 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 58179818 moves confirmed later: 64784812 all moves confirmed: 122964630 percent of confirmed moves: 15.370579 current total energy: -764.530180 recalc. total energy: -764.530180 out arg RESULTS//1/sfRNA-91195c77_01 Time of doing 8000000 iterations: 14324.134 seconds